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

• ChemBase ID: 217294
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(=O)oc5c(c4C)ccc(c5)OCC(=C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H30N2O5/c1-17(2)16-34-21-7-8-22-18(3)23(28(33)35-25(22)12-21)9-10-26(31)29-13-19-11-20(15-29)24-5-4-6-27(32)30(24)14-19/h4-8,12,19-20H,1,9-11,13-16H2,2-3H3
• InChIKey: OFKLOSRBXXSPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273204
• PubChem CID: 16407376

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4175658
• LogD (pH = 7.4): 2.4175744
• Log P: 2.4175744
• Molar Refractivity: 134.8135 cm^3
• Polarizability: 50.876114 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds