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

• ChemBase ID: 161682
• Molecular Formular: C21H17NO
• Molecular Mass: 299.36578
• Monoisotopic Mass: 299.13101417
• SMILES: c12CC(=O)c3c(N(c1cccc2)Cc1ccccc1)cccc3
• 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-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-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-one
• Synonyms: 5,10-Dihydro-5-(phenylmethyl)-10H-dibenz[b,f]azepin-10-one,; 5-Benzyl-10,11-dihydro-5H-dibenz[b,f]azepin-10-one; 5-Benzyl-10-oxo-10,11-dihydro-5H-dibenz[b,f]azepine

Database IDs

• CAS Number: 10464-31-0
• PubChem SID: 162255817
• PubChem CID: 13352932

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: 35.554325 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale-Yellow Solid