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

• ChemBase ID: 217223
• Molecular Formular: C30H30N2O5
• Molecular Mass: 498.5696
• Monoisotopic Mass: 498.21547207
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOc2cc3c(c(=O)c(c(o3)C)c3ccc(cc3)OC)cc2)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C30H30N2O5/c1-19-29(21-6-8-23(35-2)9-7-21)30(34)25-11-10-24(15-27(25)37-19)36-13-12-31-16-20-14-22(18-31)26-4-3-5-28(33)32(26)17-20/h3-11,15,20,22H,12-14,16-18H2,1-2H3
• InChIKey: BNNGYPJGSHPZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273133
• PubChem CID: 16407321

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.983702
• LogD (pH = 7.4): 2.6863155
• Log P: 3.155968
• Molar Refractivity: 144.7397 cm^3
• Polarizability: 54.308067 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds