3-Hydroxyflunitrazepam , CAS No.67739-71-3

CAS: 67739-71-3 Cat. No.: H996087 Molecular Weight: 329.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=NC(C1=O)O)C3=CC=CC=C3F
• IUPAC Name: 5-(2-fluorophenyl)-3-hydroxy-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
• InChIKey: KJTUBZKMFRILQD-UHFFFAOYSA-N
• INCHI: 1S/C16H12FN3O4/c1-19-13-7-6-9(20(23)24)8-11(13)14(18-15(21)16(19)22)10-4-2-3-5-12(10)17/h2-8,15,21H,1H3
• Molecular Weight: 329.280

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: Alpha amino acids and derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Alkanolamines Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Alpha-amino acid or derivatives - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Organic nitro compound - Ketimine - Lactam - C-nitro compound - Alkanolamine - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Imine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen 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: 329.280 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 329.081 Da
• Monoisotopic Mass: 329.081 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 550.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1