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

• ChemBase ID: 216761
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: n12c([C@@H]3CN(C(=O)CCc4c(=O)oc5c(c4C)ccc(c5)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H24N2O5/c1-14-18-6-5-17(27)10-21(18)31-24(30)19(14)7-8-22(28)25-11-15-9-16(13-25)20-3-2-4-23(29)26(20)12-15/h2-6,10,15-16,27H,7-9,11-13H2,1H3
• InChIKey: MSDKYQFFULPLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272671
• PubChem CID: 8016334

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2947809
• LogD (pH = 7.4): 1.1457008
• Log P: 1.2970693
• Molar Refractivity: 116.8865 cm^3
• Polarizability: 43.698723 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds