(1S,9R)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216223
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: n12c([C@@H]3CN(C(=O)c4cc(c(c(c4)OC)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1c(OC)cc(cc1OC)C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H24N2O5/c1-26-17-8-14(9-18(27-2)20(17)28-3)21(25)22-10-13-7-15(12-22)16-5-4-6-19(24)23(16)11-13/h4-6,8-9,13,15H,7,10-12H2,1-3H3
• InChIKey: ZAWJPZQSFHYQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272133
• PubChem CID: 8015927

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.71124595
• LogD (pH = 7.4): 0.7112493
• Log P: 0.7112493
• Molar Refractivity: 106.5543 cm^3
• Polarizability: 39.55303 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds