3-chloro-N-(5,6-dihydrobenzo[h]quinazolin-2-yl)benzenecarboxamide , CAS No.306979-37-3

CAS: 306979-37-3 Cat. No.: C977611 Molecular Weight: 335.79 PubChem CID: 2769021

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=CN=C(N=C2C3=CC=CC=C31)NC(=O)C4=CC(=CC=C4)Cl
• IUPAC Name: 3-chloro-N-(5,6-dihydrobenzo[h]quinazolin-2-yl)benzamide
• InChIKey: WMOGAFSFMTWERV-UHFFFAOYSA-N
• INCHI: 1S/C19H14ClN3O/c20-15-6-3-5-13(10-15)18(24)23-19-21-11-14-9-8-12-4-1-2-7-16(12)17(14)22-19/h1-7,10-11H,8-9H2,(H,21,22,23,24)
• Isomeric SMILES: C1CC2=CN=C(N=C2C3=CC=CC=C31)NC(=O)C4=CC(=CC=C4)Cl
• PubChem CID: 2769021
• Molecular Weight: 335.79

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: 3-halobenzoic acids and derivatives Naphthalenes Benzamides Benzoyl derivatives Chlorobenzenes Pyrimidines and pyrimidine derivatives Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Quinazoline - Naphthalene - Benzamide - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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: 335.800 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 335.083 Da
• Monoisotopic Mass: 335.083 Da
• Topological Polar Surface Area: 54.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 460.000
• 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