N-{2-oxo-2-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-11-yl]ethyl}benzamide

• ChemBase ID: 217635
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n12c(C[C@@H]3CN(C(=O)CNC(=O)c4ccccc4)C[C@H]1C3)cccc2=O
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H](C1)n1c(C2)cccc1=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-18-8-4-7-16-9-14-10-17(23(16)18)13-22(12-14)19(25)11-21-20(26)15-5-2-1-3-6-15/h1-8,14,17H,9-13H2,(H,21,26)
• InChIKey: MNGLPOCSJQTMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-oxo-2-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-dien-11-yl]ethyl}benzamide
• IUPAC Traditional name: N-{2-oxo-2-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-dien-11-yl]ethyl}benzamide

Database IDs

• PubChem SID: 164273545
• PubChem CID: 16407633

CALCULATED PROPERTIES

• Acid pKa: 14.949799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4372372
• LogD (pH = 7.4): 0.43723726
• Log P: 0.43723726
• Molar Refractivity: 99.728 cm^3
• Polarizability: 36.864105 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds