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

• ChemBase ID: 222594
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: N1(C(=O)C2N(C(=O)c3c1cccc3)CCC2)CCc1ccccc1
• Canonical SMILES: O=C1C2CCCN2C(=O)c2c(N1CCc1ccccc1)cccc2
• InChI: InChI=1S/C20H20N2O2/c23-19-16-9-4-5-10-17(16)22(14-12-15-7-2-1-3-8-15)20(24)18-11-6-13-21(18)19/h1-5,7-10,18H,6,11-14H2
• InChIKey: HPWUCXLIUCNQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278504
• PubChem CID: 25239712

CALCULATED PROPERTIES

• Acid pKa: 14.750644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7052317
• LogD (pH = 7.4): 2.7052317
• Log P: 2.7052317
• Molar Refractivity: 93.0035 cm^3
• Polarizability: 35.381996 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds