(1S,9R)-11-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216754
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc(cc5O)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H24N2O5/c1-13-6-19(27)23-14(2)17(24(30)31-20(23)7-13)9-22(29)25-10-15-8-16(12-25)18-4-3-5-21(28)26(18)11-15/h3-7,15-16,27H,8-12H2,1-2H3
• InChIKey: FFRHJQOTBHWMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272664
• PubChem CID: 8016331

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.1777065
• Log P: 1.3659221
• Molar Refractivity: 117.3267 cm^3
• Polarizability: 43.6254 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.661299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3629556

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds