(1S,9R)-11-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216177
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(=O)oc5c(c4C)ccc(c5)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H22N2O5/c1-13-17-6-5-16(26)8-20(17)30-23(29)18(13)9-22(28)24-10-14-7-15(12-24)19-3-2-4-21(27)25(19)11-14/h2-6,8,14-15,26H,7,9-12H2,1H3
• InChIKey: HUOQWTCIUGCGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272087
• PubChem CID: 8015899

CALCULATED PROPERTIES

• Acid pKa: 7.7667975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85017186
• LogD (pH = 7.4): 0.6984228
• Log P: 0.8525007
• Molar Refractivity: 112.2855 cm^3
• Polarizability: 41.862843 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds