Benzoxepines

Description:

Organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).

Ancestors:

Organic compounds ⮕ Organoheterocyclic compounds ⮕ Benzoxepines

Doxepin hydrochloride (mixture of isomers)
- 10mM in DMSO
Cas Number: 1229-29-4

Formula: C₁₉H₂₁NO · HCl Molecular Weight: 315.84

IUPAC Name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl

InChIKey: MHNSPTUQQIYJOT-SJDTYFKWSA-N

InChI: InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;

Synonyms: Doxepin Hydrochloride|1229-29-4|Doxepin HCl|Adapin|(e)-doxepin hydrochloride|Doxepin (Hydrochloride)|4698-39-9|Curati...
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CGP 3466B maleate
- ≥99%(HPLC)
Cas Number: 200189-97-5 Compound CID: 9821821

Formula: C₁₉H₁₇NO•C₄H₄O₄ Molecular Weight: 391.42

IUPAC Name: N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine;(Z)-but-2-enedioic acid

SMILES: CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31.C(=CC(=O)O)C(=O)O

InChIKey: SQAZQLMBEHYFJA-BTJKTKAUSA-N

InChI: InChI=1S/C19H17NO.C4H4O4/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19;5-3(6)1-2-4(7)8/h1,4-11,13H,12,14H2,2H3;1-2H,(H,5,6)(H,7,8)/bshow more

Synonyms: Dibenzo(b,f)oxepin-10-ylmethyl-methyl-prop-2-ynyl-amine maleate | MLS006010781 | N-(Dibenz[b,f]oxepin-10-ylmethyl)-N-...
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6,11-Dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acid
- 10mM in DMSO
Cas Number: 55453-87-7

Formula: C₁₆H₁₂O₄ Molecular Weight: 268.27

IUPAC Name: 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

SMILES: C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O

InChIKey: QFGMXJOBTNZHEL-UHFFFAOYSA-N

InChI: InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)

Synonyms: Isoxepac|55453-87-7|2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid|6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2...
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3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one
- ≥98%
Cas Number: 4504-94-3 Compound CID: 57350042

Formula: C₁₅H₉F₃O₂ Molecular Weight: 278.23

IUPAC Name: 3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-one

SMILES: C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)C(F)(F)F

InChIKey: LJXVSEITOIGFPP-UHFFFAOYSA-N

InChI: InChI=1S/C15H9F3O2/c16-15(17,18)10-5-6-12-13(7-10)20-8-9-3-1-2-4-11(9)14(12)19/h1-7H,8H2

Synonyms: 3-(trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one|4504-94-3|3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-one|Dibenz...
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DIBENZ(C,E)OXEPIN-5(7H)-ONE
Cas Number: 4445-34-5

Formula: C₁₄H₁₀O₂ Molecular Weight: 210.235

IUPAC Name: 7H-benzo[d][2]benzoxepin-5-one

SMILES: C1C2=CC=CC=C2C3=CC=CC=C3C(=O)O1

InChIKey: UYCIYTZGOBZBME-UHFFFAOYSA-N

InChI: InChI=1S/C14H10O2/c15-14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-16-14/h1-8H,9H2

Synonyms: dibenzo[c,e]oxepin-5(7H)-one|4445-34-5|Dibenz(c,e)oxepine-5(7H)-one|7H-benzo[d][2]benzoxepin-5-one|Dibenz[c,e]oxepin-...

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6,11-Dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acid
- ≥97%
Cas Number: 55453-87-7

Formula: C₁₆H₁₂O₄ Molecular Weight: 268.27

IUPAC Name: 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid

SMILES: C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O

InChIKey: QFGMXJOBTNZHEL-UHFFFAOYSA-N

InChI: InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)

Synonyms: 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-yl acetic acid | NSC 300907 | Artil (TN) | CCG-267128 | SY051246 | 2-(11-oxo-6...
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Doxepin hydrochloride (mixture of isomers)
- ≥98%
Cas Number: 1229-29-4

Formula: C₁₉H₂₁NO · HCl Molecular Weight: 315.84

IUPAC Name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride

SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl

InChIKey: MHNSPTUQQIYJOT-SJDTYFKWSA-N

InChI: InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;

Synonyms: (alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid | (E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-...
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Asenapine maleate
- ≥98%(HPLC)
Cas Number: 85650-56-2 EC Number: 288-064-8

Formula: C₁₇H₁₆ClNO ·C₄H₄O₄ Molecular Weight: 401.84

IUPAC Name: (Z)-but-2-enedioic acid;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

SMILES: CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=CC(=O)O)C(=O)O

InChIKey: GMDCDXMAFMEDAG-CHHFXETESA-N

InChI: InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/show more

Synonyms: Sycrest | (3aRS,12bRS)-5-Chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo(2,3:6,7)oxepino(4,5-c)pyrrole monomaleate ...
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Asenapine
- ≥96%
Cas Number: 65576-45-6

Formula: C₁₇H₁₆ClNO Molecular Weight: 285.77

IUPAC Name: (2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

SMILES: CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

InChIKey: VSWBSWWIRNCQIJ-HUUCEWRRSA-N

InChI: InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1

Synonyms: CHEBI:71253 | AB01274757_02 | (S,S)-asenapine | ASENAPINE [INN] | DTXCID3028974 | rac-(3aR,12bR)-5-chloro-2-methyl-2,...
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Dibenzo[b,e]oxepin-11(6H)-one
- ≥97%
Cas Number: 4504-87-4

Formula: C₁₄H₁₀O₂ Molecular Weight: 210.23

IUPAC Name: 6H-benzo[c][1]benzoxepin-11-one

SMILES: C1C2=CC=CC=C2C(=O)C3=CC=CC=C3O1

InChIKey: YUSHFLBKQQILNV-UHFFFAOYSA-N

InChI: InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2

Synonyms: 4504-87-4|Dibenzo[b,E]oxepin-11(6H)-one|Dibenz[b,e]oxepin-11(6H)-one|Doxepinone|6H-benzo[c][1]benzoxepin-11-one|Diben...
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7-Bromo-3,4-dihydro-2H-benzo[b]oxepin-5-one
Cas Number: 55580-08-0

Formula: C₁₀H₉BrO₂ Molecular Weight: 241.08

IUPAC Name: 7-bromo-3,4-dihydro-2H-1-benzoxepin-5-one

SMILES: C1CC(=O)C2=C(C=CC(=C2)Br)OC1

InChIKey: JMIWCASGALGDMJ-UHFFFAOYSA-N

InChI: InChI=1S/C10H9BrO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2

Synonyms: DTXSID00443458 | EN300-27245 | 1-Benzoxepin-5(2H)-one, 7-bromo-3,4-dihydro- | 7-bromo-3,4-dihydrobenz o[b]oxepin-5(2H...

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Olopatadine Hydrochloride
- ≥98%(HPLC)
Cas Number: 140462-76-6

Formula: C₂₁H₂₃NO₃·HCl Molecular Weight: 373.88

IUPAC Name: 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid;hydrochloride

SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl

InChIKey: HVRLZEKDTUEKQH-NOILCQHBSA-N

InChI: InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-show more

Synonyms: AL-4943A | KW-4679 | (Z)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)aceticacidhydrochlo...
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