4-(2-fluorophenyl)-1,3-dimethyl-1H,6H,7H,8H-pyrazolo[3,4-e][1,4]diazepin-7-one

• ChemBase ID: 165830
• Molecular Formular: C14H13FN4O
• Molecular Mass: 272.2776232
• Monoisotopic Mass: 272.10733928
• SMILES: c12c(c(nn1C)C)C(=NCC(=O)N2)c1ccccc1F
• Canonical SMILES: O=C1CN=C(c2c(N1)n(C)nc2C)c1ccccc1F
• InChI: InChI=1S/C14H13FN4O/c1-8-12-13(9-5-3-4-6-10(9)15)16-7-11(20)17-14(12)19(2)18-8/h3-6H,7H2,1-2H3,(H,17,20)
• InChIKey: JYDBGASQSWODLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-1,3-dimethyl-1H,6H,7H,8H-pyrazolo[3,4-e][1,4]diazepin-7-one
• IUPAC Traditional name: 4-(2-fluorophenyl)-1,3-dimethyl-6H,8H-pyrazolo[3,4-e][1,4]diazepin-7-one
• Synonyms: 4-(2-Fluorophenyl)-6,8-dihydro-1,3-dimethylpyrazolo[3,4-e][1,4]diazepin-7(1H)-one; 4-(o-Fluorophenyl)-6,8-dihydro-1,3-dimethylpyrazolo[3,4-e][1,4]diazepin-7(1H)-one; 8-Demethyl Zolazepam

Database IDs

• CAS Number: 31271-94-0
• PubChem SID: 162259963
• PubChem CID: 12393566

CALCULATED PROPERTIES

• Acid pKa: 12.433419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3988093
• LogD (pH = 7.4): 1.3991903
• Log P: 1.399199
• Molar Refractivity: 84.8558 cm^3
• Polarizability: 26.666803 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231410

N-Demethylated metabolite of the anesthetic agent, Zolazepam (Z613500).

REFERENCES

• Baukema, J. et al.: Res. Comm. Chem. Pathol. Pharmacol., 10, 227 (1975)