N-Desmethylquazepam , CAS No.1645-32-5

CAS: 1645-32-5 Cat. No.: N991223 Molecular Weight: 304.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(=S)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F
• IUPAC Name: 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
• InChIKey: UAFWJQYZZIJGPD-UHFFFAOYSA-N
• INCHI: 1S/C15H10ClFN2S/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
• Molecular Weight: 304.800

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: Fluorobenzenes Aryl fluorides Aryl chlorides Thiolactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Thiocarbonyl compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiolactam - Ketimine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Imine - Hydrocarbon derivative - 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: 304.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 304.024 Da
• Monoisotopic Mass: 304.024 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 415.000
• 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