7-chloro-5-(2-fluorophenyl)-2,3-dihydro(2-13C)-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 169178
• Molecular Formular: C15H10ClFN2O
• Molecular Mass: 289.69675804
• Monoisotopic Mass: 289.04992369
• SMILES: N1[13C](=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F
• Canonical SMILES: O=[13C]1CN=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)/i14+1
• InChIKey: UVCOILFBWYKHHB-UJKGMGNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(2-fluorophenyl)-2,3-dihydro(2-^1^3C)-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-chloro-5-(2-fluorophenyl)-1,3-dihydro(2-^1^3C)-1,4-benzodiazepin-2-one
• Synonyms: 5-(2-Fluorophenyl)-1,3-dihydro-7-chloro-2H-1,4-benzodiazepin-2-one-13C; 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one-13C; CM 7116-13C; Desalkylflurazepam-13C; Descarbethoxyloflazepate-13C; N-Desalkyl-2-oxoquazepam-13C; Norflurazepam-13C; Ro 5-3367-13C; Sch 17514-13C; Norfludiazepam; nor-Flurazepam-13C

Database IDs

• PubChem SID: 162263310
• PubChem CID: 45039279

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: 28.176514 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - F595242

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)