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

• ChemBase ID: 218757
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2
• InChI: InChI=1S/C20H18N2O3/c23-18(14-7-2-1-3-8-14)13-22-16-10-5-4-9-15(16)19(24)21-12-6-11-17(21)20(22)25/h1-5,7-10,17H,6,11-13H2/t17-/m0/s1
• InChIKey: YQJMVFPZFXFBSG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274667
• PubChem CID: 16408705

CALCULATED PROPERTIES

• Acid pKa: 14.679648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9243196
• LogD (pH = 7.4): 1.9243197
• Log P: 1.9243199
• Molar Refractivity: 93.5376 cm^3
• Polarizability: 35.439445 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds