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

• ChemBase ID: 217169
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)cc(c5cc4)CC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H24N2O5/c1-2-16-9-24(29)31-21-10-18(6-7-19(16)21)30-14-23(28)25-11-15-8-17(13-25)20-4-3-5-22(27)26(20)12-15/h3-7,9-10,15,17H,2,8,11-14H2,1H3
• InChIKey: IVSUPTAUFOUKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273079
• PubChem CID: 8016566

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4010693
• LogD (pH = 7.4): 1.4010693
• Log P: 1.4010693
• Molar Refractivity: 116.8299 cm^3
• Polarizability: 43.768482 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