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

11-Chloro-2，3-dihydro-2-methyl-1H- dibenz[2，3:6，7]oxepino[4，5-c]pyrrol-1-one
- ≥98%
Cas Number: 1012884-46-6 EC Number: 639-771-9 Compound CID: 10357298

Formula: C₁₇H₁₂ClNO₂ Molecular Weight: 297.7

IUPAC Name: 17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7,9,11,15,17-heptaen-3-one

SMILES: CN1CC2=C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

InChIKey: KXKUDCTZEMWVDQ-UHFFFAOYSA-N

InChI: InChI=1S/C17H12ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8H,9H2,1H3
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11-Chloro-2，3，3a，12b-tetrahydro-2-methyl-1H-dibenz[2，3:6，7]oxepino[4，5-c]pyrrol-1-one
- ≥98%
Cas Number: 129385-59-7 Compound CID: 54753299

Formula: C₁₇H₁₄ClNO₂ Molecular Weight: 299.75

IUPAC Name: (2S,6S)-17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

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

InChIKey: OOUVAHYYJVOIIB-CZUORRHYSA-N

InChI: InChI=1S/C17H14ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8,13,16H,9H2,1H3/t13-,16-/m1/s1
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Benzo[b]oxepine-4-carboxylic acid
- ≥95%
Cas Number: 923169-40-8 Compound CID: 16649195

Formula: C₁₁H₈O₃ Molecular Weight: 188.18

IUPAC Name: 1-benzoxepine-4-carboxylic acid

SMILES: C1=CC=C2C(=C1)C=C(C=CO2)C(=O)O

InChIKey: YUXCMLDLILCXJV-UHFFFAOYSA-N

InChI: InChI=1S/C11H8O3/c12-11(13)9-5-6-14-10-4-2-1-3-8(10)7-9/h1-7H,(H,12,13)
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4，5-Dihydrobenzo[b]oxepin-2(3H)-one
- ≥95%
Cas Number: 3041-17-6 Compound CID: 10975795

Formula: C₁₀H₁₀O₂ Molecular Weight: 162.19

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

SMILES: C1CC2=CC=CC=C2OC(=O)C1

InChIKey: WTCFSVGBFPOLBA-UHFFFAOYSA-N

InChI: InChI=1S/C10H10O2/c11-10-7-3-5-8-4-1-2-6-9(8)12-10/h1-2,4,6H,3,5,7H2
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3,4-Dihydrobenzo[b]oxepin-5(2H)-one
- ≥97%
Cas Number: 6786-30-7 EC Number: 819-548-4

Formula: C₁₀H₁₀O₂ Molecular Weight: 162.18

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

SMILES: C1CC(=O)C2=CC=CC=C2OC1

InChIKey: KNTMEDNZPJADJU-UHFFFAOYSA-N

InChI: InChI=1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2

Synonyms: 3,4-Dihydro-2H-benzo[b]oxepin-5-one
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2，3，4，5-Tetrahydrobenzo[b]oxepin-5-ol
- ≥95%
Cas Number: 20426-87-3 Compound CID: 315576

Formula: C₁₀H₁₂O₂ Molecular Weight: 164.2

IUPAC Name: 2,3,4,5-tetrahydro-1-benzoxepin-5-ol

SMILES: C1CC(C2=CC=CC=C2OC1)O

InChIKey: OJZWTYXMABCBFG-UHFFFAOYSA-N

InChI: InChI=1S/C10H12O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2
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Org 5222
- ≥97%
Cas Number: 1449581-64-9

Formula: C₂₁H₂₀ClNO₅ Molecular Weight: 401.8

IUPAC Name: (Z)-but-2-enedioic acid;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-BTJKTKAUSA-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: GMDCDXMAFMEDAG-BTJKTKAUSA-N | CHEMBL3544974 | SCHEMBL6029138 | DB06216
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Oxepinac
Cas Number: 55689-65-1 Compound CID: 41531

Formula: C₁₆H₁₂O₄ Molecular Weight: 268.26

IUPAC Name: 2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetic acid

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

InChIKey: PYIHCGFQQSKYBO-UHFFFAOYSA-N

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

Synonyms: Oxepinac | Oxepinac [INN] | 6,11-Dihydro-11-oxodibenz(b,e)oxepin-3-acetic acid | PF3750D8AE | Oxepinaco [Spanish] | O...

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2-Chloro-11-(4-methylpiperazino)dibenz(b,f)oxepin
Cas Number: 22013-22-5

Formula: C₁₉H₁₉ClN₂O Molecular Weight: 326.8

IUPAC Name: 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine

SMILES: CN1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)Cl

InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N

InChI: InChI=1S/C19H19ClN2O/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11H2,1H3

Synonyms: 3Y353LOH79 | 2-Chloro-11-(4-methylpiperazino)dibenz(b,f)oxepin | UNII-3Y353LOH79 | 2-Chloro-11-(4-methylpiperazino)di...

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Asenapine hydrochloride
- ≥98%
Cas Number: 1412458-61-7 Compound CID: 163091

Formula: C₁₇H₁₇Cl₂NO Molecular Weight: 322.23

SMILES: CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
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doxepin
- ≥98%
Cas Number: 1668-19-5 Compound CID: 667477

Formula: C₁₉H₂₁NO Molecular Weight: 279.38

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

SMILES: CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C

InChIKey: ODQWQRRAPPTVAG-GZTJUZNOSA-N

InChI: InChI=1S/C19H21NO/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/b17-11+

Synonyms: NCGC00024623-01 | N06AA12 | 5EH | CS-0013584 | BRD-K36616567-003-01-5 | BRD-K54462405-003-16-5 | Dibenz(b,e)oxepin-de...
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KW-3635
IUPAC Name: (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

SMILES: [O-]C(=O)c1ccc2c(c1)/C(=C/Cn1cnc3c1cc(C)c(c3)C)/c1ccccc1CO2

InChIKey: WZXFXUCKNJCHJG-ZVBGSRNCSA-M

InChI: InChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-21-20-6-4-3-5-19(20)14-31-25-8-7-18(26(29)30)13-22(21)25/h3-9,11-13,15H,10,14H2,1-2H3,(show more

Synonyms: KW3635
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