(1S,9R)-11-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216302
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(=O)oc5c(c4C)ccc(c5)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H26N2O5/c1-15-19-7-6-18(31-2)11-22(19)32-25(30)20(15)8-9-23(28)26-12-16-10-17(14-26)21-4-3-5-24(29)27(21)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3
• InChIKey: YGEOJCOSVJBNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272212
• PubChem CID: 16406694

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4429549
• LogD (pH = 7.4): 1.4429632
• Log P: 1.4429634
• Molar Refractivity: 121.3688 cm^3
• Polarizability: 45.605675 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds