15,16-dimethoxy-9-phenyl-1,8-diazatetracyclo[9.7.0.02,7.012,17]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

• ChemBase ID: 181526
• Molecular Formular: C24H20N2O3
• Molecular Mass: 384.4272
• Monoisotopic Mass: 384.14739251
• SMILES: N12C(=O)c3c(C1CC(=Nc1c2cccc1)c1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2CC(=Nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H20N2O3/c1-28-21-13-12-16-20-14-18(15-8-4-3-5-9-15)25-17-10-6-7-11-19(17)26(20)24(27)22(16)23(21)29-2/h3-13,20H,14H2,1-2H3
• InChIKey: VBGGBOHBVMRPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,16-dimethoxy-9-phenyl-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one
• IUPAC Traditional name: 15,16-dimethoxy-9-phenyl-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

Database IDs

• PubChem SID: 164237436
• PubChem CID: 3725867

CALCULATED PROPERTIES

• Acid pKa: 14.174003
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.082583
• LogD (pH = 7.4): 4.0825963
• Log P: 4.0825963
• Molar Refractivity: 113.1473 cm^3
• Polarizability: 42.32686 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds