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

• ChemBase ID: 191751
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(ccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H21N3O2/c1-13-4-2-5-16(8-13)20-19(24)21-10-14-9-15(12-21)17-6-3-7-18(23)22(17)11-14/h2-8,14-15H,9-12H2,1H3,(H,20,24)
• InChIKey: QLEGWPDWXNOEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247661
• PubChem CID: 765070

CALCULATED PROPERTIES

• Acid pKa: 13.424535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.751209
• LogD (pH = 7.4): 1.7512087
• Log P: 1.751209
• Molar Refractivity: 96.6672 cm^3
• Polarizability: 35.063408 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