2-Bromo-8-fluoro-4，5-dihydro-1H-azepino[5，4，3-cd]indol-6(3H)-one - ≥95% , CAS No.283173-80-8

CAS: 283173-80-8 Cat. No.: B691632 Peso molecular: 283.1 PubChem CID: 22266717

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CNC(=O)C2=C3C1=C(NC3=CC(=C2)F)Br
• IUPAC Name: 2-bromo-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• InChIKey: DIUAWEVAOAYVBP-UHFFFAOYSA-N
• INCHI: 1S/C11H8BrFN2O/c12-10-6-1-2-14-11(16)7-3-5(13)4-8(15-10)9(6)7/h3-4,15H,1-2H2,(H,14,16)
• Isómeros SMILES: C1CNC(=O)C2=C3C1=C(NC3=CC(=C2)F)Br
• PubChem CID: 22266717
• Peso molecular: 283.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: 3-alkylindoles Azepines Substituted pyrroles Aryl bromides Aryl fluorides Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Organobromides Organofluorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - 3-alkylindole - Indole - Indole or derivatives - Azepine - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 283.100 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 281.98 Da
• Monoisotopic Mass: 281.98 Da
• Topological Polar Surface Area: 44.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 314.000
• 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