(1S,9R)-N-(3-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 193003
• Molecular Formular: C18H18ClN3O2
• Molecular Mass: 343.80742
• Monoisotopic Mass: 343.10875451
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(Cl)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H18ClN3O2/c19-14-3-1-4-15(8-14)20-18(24)21-9-12-7-13(11-21)16-5-2-6-17(23)22(16)10-12/h1-6,8,12-13H,7,9-11H2,(H,20,24)
• InChIKey: OELDGZVOZGQIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-(3-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-N-(3-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164248913
• PubChem CID: 906390

CALCULATED PROPERTIES

• Acid pKa: 13.091855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8418323
• LogD (pH = 7.4): 1.8418314
• Log P: 1.8418323
• Molar Refractivity: 96.4308 cm^3
• Polarizability: 35.188587 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds