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6-fluoro-3,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-1,4(13),5,7-tetraen-9-one - 97%, high purity , CAS No.1408282-26-7
Basic Description
Synonyms
1408282-26-7 | 8-FLUORO-4,5-DIHYDRO-1H-AZEPINO[5,4,3-CD]INDOL-6(3H)-ONE | 8-fluoro-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one | 8-Fluoro-1,3,4,5-tetrahydro-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one | MFCD23381312 | 6-fluoro-3,10-diazatricyclo[6.4.1.0,13]trideca-
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzazepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzazepines
Alternative Parents
3-alkylindoles Azepines Benzenoids Aryl fluorides Pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzazepine - 3-alkylindole - Indole - Indole or derivatives - Azepine - Aryl fluoride - Aryl halide - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
INCHI
InChI=1S/C11H9FN2O/c12-7-3-8-10-6(1-2-13-11(8)15)5-14-9(10)4-7/h3-5,14H,1-2H2,(H,13,15)
InChIKey
XXKDRTXIEZBWPZ-UHFFFAOYSA-N
Smiles
C1CNC(=O)C2=C3C1=CNC3=CC(=C2)F
Isomeric SMILES
C1CNC(=O)C2=C3C1=CNC3=CC(=C2)F
Molecular Weight
204.204
Reaxy-Rn
23256521
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23256521&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
204.200 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
204.07 Da
Monoisotopic Mass
204.07 Da
Topological Polar Surface Area
44.900 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
284.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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