(1S,9R)-11-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227366
• Molecular Formular: C19H18Cl2N2O2
• Molecular Mass: 377.26442
• Monoisotopic Mass: 376.07453319
• SMILES: n12c([C@@H]3CN(CC(=O)c4c(cc(cc4)Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H18Cl2N2O2/c20-14-4-5-15(16(21)7-14)18(24)11-22-8-12-6-13(10-22)17-2-1-3-19(25)23(17)9-12/h1-5,7,12-13H,6,8-11H2
• InChIKey: CDXCCFHMOSTCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283276
• PubChem CID: 71754496

CALCULATED PROPERTIES

• Acid pKa: 16.507967
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7956053
• LogD (pH = 7.4): 2.5190423
• Log P: 2.5435061
• Molar Refractivity: 101.7343 cm^3
• Polarizability: 38.16942 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds