2-benzyl(12,13,14,15-2H4)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one

• ChemBase ID: 161496
• Molecular Formular: C21H17NO
• Molecular Mass: 299.36578
• Monoisotopic Mass: 299.13101417
• SMILES: c12c(N(c3c(CC1=O)cccc3)Cc1ccccc1)cccc2
• Canonical SMILES: O=C1Cc2ccccc2N(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H17NO/c23-21-14-17-10-4-6-12-19(17)22(15-16-8-2-1-3-9-16)20-13-7-5-11-18(20)21/h1-13H,14-15H2
• InChIKey: HPCYLTILMWPHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl(12,13,14,15-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• IUPAC Traditional name: 2-benzyl(12,13,14,15-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• Synonyms: N-Benzyl-dibenzazepinone-d4

Database IDs

• PubChem SID: 162255631
• PubChem CID: 45038264

CALCULATED PROPERTIES

• Acid pKa: 14.367863
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.780062
• LogD (pH = 7.4): 4.780062
• Log P: 4.780062
• Molar Refractivity: 93.1202 cm^3
• Polarizability: 35.572742 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO
• Apperance: Yellow Solid