4-chloro-8-methyl-8,11-diazatetracyclo[9.8.0.02,7.014,19]nonadeca-2,4,6,14(19),15,17-hexaen-9-one

• ChemBase ID: 126625
• Molecular Formular: C18H17ClN2O
• Molecular Mass: 312.79338
• Monoisotopic Mass: 312.10294085
• SMILES: Clc1ccc2N(C(=O)CN3C(c2c1)c1c(cccc1)CC3)C
• Canonical SMILES: Clc1ccc2c(c1)C1N(CCc3c1cccc3)CC(=O)N2C
• InChI: InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3
• InChIKey: YAQKGZXXQNKEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methyl-8,11-diazatetracyclo[9.8.0.0^2,^7.0^1^4,^1^9]nonadeca-2,4,6,14(19),15,17-hexaen-9-one
• IUPAC Traditional name: clazolam
• Synonyms: Clazolam

Database IDs

• CAS Number: 7492-29-7
• PubChem SID: 162220955
• PubChem CID: 24107
• Chemspider ID: 22534
• KEGG ID: D03531
• Unique Ingredient Identifier: YJ53T77095
• Wikipedia Title: Clazolam

CALCULATED PROPERTIES

• Acid pKa: 17.54231
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9022481
• LogD (pH = 7.4): 3.1418252
• Log P: 3.1459215
• Molar Refractivity: 88.4177 cm^3
• Polarizability: 34.007236 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true