7-Chloro-2-methoxy-5-phenyl-3H-1,4-benzodiazepine , CAS No.31269-33-7

CAS: 31269-33-7 Cat. No.: C1235452 EC Number: 869-040-1 PubChem CID: 624942

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3
• IUPAC Name: 7-chloro-2-methoxy-5-phenyl-3H-1,4-benzodiazepine
• InChIKey: FHGUFGWOUJMMFE-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClN2O/c1-20-15-10-18-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3
• Isomeric SMILES: COC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3
• Alternate CAS: 31269-33-7
• PubChem CID: 624942

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Imidolactones Benzene and substituted derivatives Aryl chlorides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidolactone - Ketimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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: 284.740 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 284.072 Da
• Monoisotopic Mass: 284.072 Da
• Topological Polar Surface Area: 34.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 401.000
• 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