9-[(4-methylphenyl)methyl]-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase ID: 220563
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(=O)C2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C20H20N2O2/c1-14-8-10-15(11-9-14)13-22-17-6-3-2-5-16(17)19(23)21-12-4-7-18(21)20(22)24/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3
• InChIKey: FNDKGYSSBDNULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-methylphenyl)methyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC Traditional name: 9-[(4-methylphenyl)methyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

Database IDs

• PubChem SID: 164276473
• PubChem CID: 16653479

CALCULATED PROPERTIES

• Acid pKa: 14.7186985
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9299917
• LogD (pH = 7.4): 2.929992
• Log P: 2.929992
• Molar Refractivity: 93.2897 cm^3
• Polarizability: 35.302025 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds