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

• ChemBase ID: 167208
• Molecular Formular: C13H11FN4O
• Molecular Mass: 258.2510432
• Monoisotopic Mass: 258.09168921
• SMILES: c12c(c(n[nH]1)C)C(=NCC(=O)N2)c1ccccc1F
• Canonical SMILES: O=C1CN=C(c2c(N1)[nH]nc2C)c1ccccc1F
• InChI: InChI=1S/C13H11FN4O/c1-7-11-12(8-4-2-3-5-9(8)14)15-6-10(19)16-13(11)18-17-7/h2-5H,6H2,1H3,(H2,16,17,18,19)
• InChIKey: AVCLYVCGJQNRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55199-54-7
• PubChem SID: 162261341
• PubChem CID: 71316008

CALCULATED PROPERTIES

• Acid pKa: 12.158672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2750748
• LogD (pH = 7.4): 1.27551
• Log P: 1.275523
• Molar Refractivity: 69.6398 cm^3
• Polarizability: 24.915182 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D439820

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

REFERENCES

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