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

• ChemBase ID: 185067
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: n12c([C@@H]3CN(C(=O)c4cc(c(cc4)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N2O4/c1-25-17-7-6-14(9-18(17)26-2)20(24)21-10-13-8-15(12-21)16-4-3-5-19(23)22(16)11-13/h3-7,9,13,15H,8,10-12H2,1-2H3
• InChIKey: WWWDAHVNLIIAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240977
• PubChem CID: 1788278

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86891633
• LogD (pH = 7.4): 0.8689205
• Log P: 0.86892056
• Molar Refractivity: 100.0911 cm^3
• Polarizability: 37.013824 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds