N-(6-bromo-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)benzamide , CAS No.332177-98-7

CAS: 332177-98-7 Cat. No.: N940222 Molecular Weight: 419.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Br)NC(=O)C4=CC=CC=C4
• IUPAC Name: N-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)benzamide
• InChIKey: IFVIYJDOSBNXKD-UHFFFAOYSA-N
• INCHI: 1S/C22H15BrN2O2/c23-16-11-12-18-17(13-16)19(14-7-3-1-4-8-14)20(22(27)24-18)25-21(26)15-9-5-2-6-10-15/h1-13H,(H,24,27)(H,25,26)
• Molecular Weight: 419.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Haloquinolines Hydroquinolones Hydroquinolines Benzamides Benzoyl derivatives Pyridinones Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Dihydroquinolone - Haloquinoline - Dihydroquinoline - Benzamide - Benzoic acid or derivatives - Benzoyl - Pyridinone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 419.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 418.032 Da
• Monoisotopic Mass: 418.032 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 605.000
• 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