10-bromo-16-[(4-methoxyphenyl)amino]-14-methyl-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: 185910
• Molecular Formular: C24H17BrN2O3
• Molecular Mass: 461.30738
• Monoisotopic Mass: 460.04225441
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)c(cc3)Br)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1c2c3ccccc3c(=O)c3c2c(n(c1=O)C)ccc3Br
• InChI: InChI=1S/C24H17BrN2O3/c1-27-18-12-11-17(25)20-21(18)19(15-5-3-4-6-16(15)23(20)28)22(24(27)29)26-13-7-9-14(30-2)10-8-13/h3-12,26H,1-2H3
• InChIKey: QJJNQQYLCQUPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-16-[(4-methoxyphenyl)amino]-14-methyl-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: 10-bromo-16-[(4-methoxyphenyl)amino]-14-methyl-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: 164241820
• PubChem CID: 1798005

CALCULATED PROPERTIES

• Acid pKa: 13.5466585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.179073
• LogD (pH = 7.4): 4.179073
• Log P: 4.1790733
• Molar Refractivity: 130.5092 cm^3
• Polarizability: 44.85899 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds