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

• ChemBase ID: 217154
• Molecular Formular: C28H26N2O4
• Molecular Mass: 454.51704
• Monoisotopic Mass: 454.18925732
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc3c(c(=O)c(co3)c3ccccc3)cc2)cccc1=O
• Canonical SMILES: O=c1c(coc2c1ccc(c2)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1ccccc1
• InChI: InChI=1S/C28H26N2O4/c31-27-8-4-7-25-21-13-19(16-30(25)27)15-29(17-21)11-12-33-22-9-10-23-26(14-22)34-18-24(28(23)32)20-5-2-1-3-6-20/h1-10,14,18-19,21H,11-13,15-17H2
• InChIKey: MYYFTXDEUWGRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(4-oxo-3-phenyl-4H-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-[(4-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: 164273064
• PubChem CID: 16407270

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.93783027
• LogD (pH = 7.4): 2.640888
• Log P: 3.1115665
• Molar Refractivity: 132.4574 cm^3
• Polarizability: 49.950356 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