(1S,9R)-11-{2-[(2-methyl-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: 217032
• Molecular Formular: C29H28N2O4
• Molecular Mass: 468.54362
• Monoisotopic Mass: 468.20490739
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc3c(c(=O)c(c(o3)C)c3ccccc3)cc2)cccc1=O
• Canonical SMILES: Cc1oc2cc(OCCN3C[C@H]4C[C@@H](C3)c3n(C4)c(=O)ccc3)ccc2c(=O)c1c1ccccc1
• InChI: InChI=1S/C29H28N2O4/c1-19-28(21-6-3-2-4-7-21)29(33)24-11-10-23(15-26(24)35-19)34-13-12-30-16-20-14-22(18-30)25-8-5-9-27(32)31(25)17-20/h2-11,15,20,22H,12-14,16-18H2,1H3
• InChIKey: HRMSVZQXQZQTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(2-methyl-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-[(2-methyl-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: 164272942
• PubChem CID: 16407171

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1413833
• LogD (pH = 7.4): 2.8439937
• Log P: 3.3136392
• Molar Refractivity: 138.2765 cm^3
• Polarizability: 51.792355 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