(1S,9S)-11-({2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 220729
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)cc4c(c5)CCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(o1)cc1c(c2)CCC1
• InChI: InChI=1S/C24H24N2O3/c27-23-6-2-5-21-19-7-15(12-26(21)23)11-25(14-19)13-18-10-24(28)29-22-9-17-4-1-3-16(17)8-20(18)22/h2,5-6,8-10,15,19H,1,3-4,7,11-14H2
• InChIKey: ORMVGDXWHFURNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-({2-oxo-2H,6H,7H,8H-cyclopenta[g]chromen-4-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-({2-oxo-6H,7H,8H-cyclopenta[g]chromen-4-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164276639
• PubChem CID: 42648653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.27846992
• LogD (pH = 7.4): 1.4937373
• Log P: 2.43144
• Molar Refractivity: 114.4482 cm^3
• Polarizability: 42.5003 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds