(1S,9R)-11-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216308
• Molecular Formular: C26H24N2O5
• Molecular Mass: 444.47916
• Monoisotopic Mass: 444.16852188
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc4c(c5)c(co4)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H24N2O5/c1-14-13-32-22-9-23-19(7-18(14)22)15(2)20(26(31)33-23)8-25(30)27-10-16-6-17(12-27)21-4-3-5-24(29)28(21)11-16/h3-5,7,9,13,16-17H,6,8,10-12H2,1-2H3
• InChIKey: OSNXXZKKAYRWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272218
• PubChem CID: 16406699

CALCULATED PROPERTIES

• Acid pKa: 14.730235
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8286103
• LogD (pH = 7.4): 1.8286108
• Log P: 1.8286108
• Molar Refractivity: 124.1869 cm^3
• Polarizability: 47.370537 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds