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

• ChemBase ID: 189207
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: n12c([C@@H]3CN(C(=O)NCc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCc1ccccc1
• InChI: InChI=1S/C19H21N3O2/c23-18-8-4-7-17-16-9-15(12-22(17)18)11-21(13-16)19(24)20-10-14-5-2-1-3-6-14/h1-8,15-16H,9-13H2,(H,20,24)/t15?,16-/m0/s1
• InChIKey: IZCXPHNJHKDKIP-LYKKTTPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245117
• PubChem CID: 16397274

CALCULATED PROPERTIES

• Acid pKa: 15.1669655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9446921
• LogD (pH = 7.4): 0.9446923
• Log P: 0.9446923
• Molar Refractivity: 94.6802 cm^3
• Polarizability: 35.149815 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds