(1S,9R)-11-(2-oxo-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 194155
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: n12c([C@@H]3CN(CC(=O)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccccc1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H20N2O2/c22-18(15-5-2-1-3-6-15)13-20-10-14-9-16(12-20)17-7-4-8-19(23)21(17)11-14/h1-8,14,16H,9-13H2
• InChIKey: ILMNUQFYIARLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-oxo-2-phenylethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-oxo-2-phenylethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164250065
• PubChem CID: 906718

CALCULATED PROPERTIES

• Acid pKa: 17.037903
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22162282
• LogD (pH = 7.4): 1.1751688
• Log P: 1.3354167
• Molar Refractivity: 92.1247 cm^3
• Polarizability: 34.386623 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