(1S,9R)-11-{2-[(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]ethyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 217292
• Molecular Formular: C28H26N2O4
• Molecular Mass: 454.51704
• Monoisotopic Mass: 454.18925732
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc3oc(=O)c(cc3cc2)c2ccccc2)cccc1=O
• Canonical SMILES: O=c1oc2cc(OCCN3C[C@H]4C[C@@H](C3)c3n(C4)c(=O)ccc3)ccc2cc1c1ccccc1
• InChI: InChI=1S/C28H26N2O4/c31-27-8-4-7-25-22-13-19(17-30(25)27)16-29(18-22)11-12-33-23-10-9-21-14-24(20-5-2-1-3-6-20)28(32)34-26(21)15-23/h1-10,14-15,19,22H,11-13,16-18H2
• InChIKey: LBKHKEDFEAJSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(2-oxo-3-phenyl-2H-chromen-7-yl)oxy]ethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(2-oxo-3-phenylchromen-7-yl)oxy]ethyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164273202
• PubChem CID: 16407374

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36343
• LogD (pH = 7.4): 2.1173537
• Log P: 3.2254455
• Molar Refractivity: 132.7179 cm^3
• Polarizability: 50.039207 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds