7-amino-5-(2-fluorophenyl)-1-(13C,2H3)methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 160150
• Molecular Formular: C16H14FN3O
• Molecular Mass: 284.29291804
• Monoisotopic Mass: 284.11544514
• SMILES: c1cccc(c1C1=NCC(=O)N(c2c1cc(cc2)N)[13CH3])F
• Canonical SMILES: Nc1ccc2c(c1)C(=NCC(=O)N2[13CH3])c1ccccc1F
• InChI: InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3/i1+1
• InChIKey: LTCDLGUFORGHGY-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-5-(2-fluorophenyl)-1-(^1^3C,^2H₃)methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 7-amino-5-(2-fluorophenyl)-1-(^1^3C,^2H₃)methyl-3H-1,4-benzodiazepin-2-one
• Synonyms: 7-Amino-5-(2-fluorophenyl)-1,3-dihydro-1-(methyl-13C,d3)-2H-1,4-benzodiazepin-2-one; 7-Amino-1,3-dihydro-5-(2-fluorophenyl)-1-(methyl-13C,d3)-2H-1,4-benzodiazpin-2-one; Ro 20-1815-13C,d3; 7-Amino Flunitrazepam-13C,d3

Database IDs

• PubChem SID: 162254285
• PubChem CID: 71313255

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7829788
• LogD (pH = 7.4): 1.785782
• Log P: 1.7858179
• Molar Refractivity: 79.9239 cm^3
• Polarizability: 29.262486 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A609582

A labelled metabolite of Flunitrazepam (F500700).

REFERENCES

• Asai, H., et al.: J. Pharmacol. Exp. Ther., 277, 1004 (1996)
• Kilicarslan, T., et al.: Drug Metab. Dispos., 29, 460 (1996)
• Tanaka, E., et al.: J. Toxicol. Clin. Toxicol., 40, 69 (1996)