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

• ChemBase ID: 179653
• Molecular Formular: C15H15FN4O
• Molecular Mass: 286.3042032
• Monoisotopic Mass: 286.12298934
• SMILES: c12c(c(nn1C)C)C(=NCC(=O)N2C)c1ccccc1F
• Canonical SMILES: O=C1CN=C(c2c(N1C)n(C)nc2C)c1ccccc1F
• InChI: InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3
• InChIKey: GDSCFOSHSOWNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-1,3,8-trimethyl-1H,6H,7H,8H-pyrazolo[3,4-e][1,4]diazepin-7-one
• IUPAC Traditional name: zolazepam
• Synonyms: 4-(2-Fluorophenyl)-6,8-dihydro-1,3,8-trimethylpyrazolo[3,4-e][1,4]diazepin-7(1H)-one; 4-(o-Fluorophenyl)-6,8-dihydro-1,3,8-trimethylpyrazolo[3,4-e][1,4]diazepin-7(1H)-one; CI 716; Flupyrazapon; Zolazepam

Database IDs

• CAS Number: 31352-82-6
• PubChem SID: 164235563
• PubChem CID: 35775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2628697
• LogD (pH = 7.4): 1.2632601
• Log P: 1.263265
• Molar Refractivity: 87.9717 cm^3
• Polarizability: 28.496603 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - Z613500

A sedative and anesthetic agent.

REFERENCES

• Winters, W., et al.: Neuropharmacology, 11, 303 (1972)
• Genevois, J., et al.: Rec. Med. Vet.,164, 289 (1972)