7-chloro-5-[2-fluoro(2H4)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 169179
• Molecular Formular: C15H10ClFN2O
• Molecular Mass: 288.7041032
• Monoisotopic Mass: 288.04656885
• SMILES: N1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F
• Canonical SMILES: O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C15H10ClFN2O/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)
• InChIKey: UVCOILFBWYKHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-[2-fluoro(^2H₄)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-[2-fluoro(^2H₄)phenyl]-1,3-dihydro-1,4-benzodiazepin-2-one
• Synonyms: 5-(2-Fluorophenyl-d4)-1,3-dihydro-7-chloro-2H-1,4-benzodiazepin-2-one; 7-Chloro-5-(2-fluorophenyl-d4)-1,3-dihydro-2H-1,4-benzodiazepin-2-one; CM 7116-d4; Desalkylflurazepam-d4; Descarbethoxyloflazepate-d4; N-Desalkyl-2-oxoquazepam-d4; Norflurazepam-d4; Norflutoprazepam-d4; Ro 5-3367; Sch 17514-d4; Norfludiazepam-d4; nor-Flurazepam-d4

Database IDs

• PubChem SID: 162263311
• PubChem CID: 71316856

CALCULATED PROPERTIES

• Acid pKa: 12.288032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3546355
• LogD (pH = 7.4): 3.354716
• Log P: 3.3547225
• Molar Refractivity: 76.9124 cm^3
• Polarizability: 28.197765 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595243

The major human labelled metabolite of Flurazepam. Controlled substance.

REFERENCES

• Ochs, H.R., et al.: Pharmacology, 36, 166 (1988)
• Capello, S., et al.: Drug Metab. Dispos., 18, 190 (1988)