(1S,9R)-11-(2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216859
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc3c(c(=O)c(co3)c3ccc(cc3)OC)cc2)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H28N2O5/c1-34-22-7-5-20(6-8-22)25-18-36-27-14-23(9-10-24(27)29(25)33)35-12-11-30-15-19-13-21(17-30)26-3-2-4-28(32)31(26)16-19/h2-10,14,18-19,21H,11-13,15-17H2,1H3
• InChIKey: SGDMNMGKDVFKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}ethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272769
• PubChem CID: 16407041

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.78014904
• LogD (pH = 7.4): 2.4832098
• Log P: 2.953895
• Molar Refractivity: 138.9206 cm^3
• Polarizability: 52.46748 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds