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

• ChemBase ID: 221496
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: n12c([C@@H]3CN(Cc4c5oc(=O)c(cc5ccc4O)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(c(c2oc1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C28H26N2O5/c1-34-21-8-5-18(6-9-21)22-12-19-7-10-25(31)23(27(19)35-28(22)33)16-29-13-17-11-20(15-29)24-3-2-4-26(32)30(24)14-17/h2-10,12,17,20,31H,11,13-16H2,1H3
• InChIKey: NWROFGNHEYATEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277406
• PubChem CID: 42234377

CALCULATED PROPERTIES

• Acid pKa: 6.598773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3953107
• LogD (pH = 7.4): 1.4247171
• Log P: 1.4635816
• Molar Refractivity: 135.2224 cm^3
• Polarizability: 50.639214 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