(1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 221572
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: n12c([C@@H]3CN(Cc4c5c(c(=O)c(co5)c5ccc(cc5)OC)ccc4O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C28H26N2O5/c1-34-20-7-5-18(6-8-20)23-16-35-28-21(27(23)33)9-10-25(31)22(28)15-29-12-17-11-19(14-29)24-3-2-4-26(32)30(24)13-17/h2-10,16-17,19,31H,11-15H2,1H3
• InChIKey: WKQHKMRCOFAVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164277482
• PubChem CID: 42234387

CALCULATED PROPERTIES

• Acid pKa: 5.3146625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1891198
• LogD (pH = 7.4): 1.3737135
• Log P: 1.3853618
• Molar Refractivity: 134.9619 cm^3
• Polarizability: 50.551277 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds