4-chloro-3-phenyl-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one

• ChemBase ID: 83598
• Molecular Formular: C21H12ClNO
• Molecular Mass: 329.77908
• Monoisotopic Mass: 329.06074169
• SMILES: n12c(=O)c(c(c3c1c(ccc3)c1c2cccc1)Cl)c1ccccc1
• Canonical SMILES: Clc1c(c2ccccc2)c(=O)n2c3c1cccc3c1c2cccc1
• InChI: InChI=1S/C21H12ClNO/c22-19-16-11-6-10-15-14-9-4-5-12-17(14)23(20(15)16)21(24)18(19)13-7-2-1-3-8-13/h1-12H
• InChIKey: MOVMNPWDSWQFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-phenyl-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
• IUPAC Traditional name: 4-chloro-3-phenyl-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one
• Synonyms: 4-chloro-5-phenyl-6H-pyrido[3,2,1-jk]carbazol-6-one

Database IDs

• MDL Number: MFCD00831283
• PubChem SID: 162070715
• PubChem CID: 2780581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.619032
• LogD (pH = 7.4): 4.619032
• Log P: 4.619032
• Molar Refractivity: 96.269 cm^3
• Polarizability: 39.318546 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true