(1S,9R)-11-(3-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216494
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: n12c([C@@H]3CN(C(=O)c4cc(OC)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H20N2O3/c1-24-16-5-2-4-14(9-16)19(23)20-10-13-8-15(12-20)17-6-3-7-18(22)21(17)11-13/h2-7,9,13,15H,8,10-12H2,1H3
• InChIKey: BPHFMWMNFVTTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(3-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272404
• PubChem CID: 8016151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0265887
• LogD (pH = 7.4): 1.0265918
• Log P: 1.0265919
• Molar Refractivity: 93.6279 cm^3
• Polarizability: 34.480747 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds