16-[(2-methoxyphenyl)amino]-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: 185373
• Molecular Formular: C23H16N2O3
• Molecular Mass: 368.38474
• Monoisotopic Mass: 368.11609238
• SMILES: c12c(c(=O)[nH]c3c1c(c(=O)c1c2cccc1)ccc3)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Nc1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C23H16N2O3/c1-28-18-12-5-4-10-16(18)24-21-20-13-7-2-3-8-14(13)22(26)15-9-6-11-17(19(15)20)25-23(21)27/h2-12,24H,1H3,(H,25,27)
• InChIKey: LVBBOPJVYLDPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[(2-methoxyphenyl)amino]-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: 16-[(2-methoxyphenyl)amino]-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: 164241283
• PubChem CID: 4680834

CALCULATED PROPERTIES

• Acid pKa: 11.420696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.546254
• LogD (pH = 7.4): 3.546215
• Log P: 3.5462544
• Molar Refractivity: 119.7705 cm^3
• Polarizability: 40.308655 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds