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

• ChemBase ID: 228243
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)ccc(c5)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(o1)ccc(c2)C(C)C
• InChI: InChI=1S/C24H26N2O3/c1-15(2)17-6-7-22-20(9-17)18(10-24(28)29-22)13-25-11-16-8-19(14-25)21-4-3-5-23(27)26(21)12-16/h3-7,9-10,15-16,19H,8,11-14H2,1-2H3
• InChIKey: HNQQIZKIRWUJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284153
• PubChem CID: 71755357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.01639947
• LogD (pH = 7.4): 1.7569121
• Log P: 2.6687636
• Molar Refractivity: 115.7578 cm^3
• Polarizability: 43.307335 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds