14-methyl-16-(phenylamino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 188741
• Molecular Formular: C23H16N2O2
• Molecular Mass: 352.38534
• Monoisotopic Mass: 352.12117776
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)Nc1ccccc1
• Canonical SMILES: Cn1c(=O)c(Nc2ccccc2)c2c3c1cccc3c(=O)c1c2cccc1
• InChI: InChI=1S/C23H16N2O2/c1-25-18-13-7-12-17-19(18)20(15-10-5-6-11-16(15)22(17)26)21(23(25)27)24-14-8-3-2-4-9-14/h2-13,24H,1H3
• InChIKey: IRIREUUKRPEUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-methyl-16-(phenylamino)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 14-methyl-16-(phenylamino)-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164244651
• PubChem CID: 1097611

CALCULATED PROPERTIES

• Acid pKa: 13.091554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5679917
• LogD (pH = 7.4): 3.567991
• Log P: 3.5679917
• Molar Refractivity: 116.4232 cm^3
• Polarizability: 39.645588 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds