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

• ChemBase ID: 190566
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)c4ccccc4)CC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(CC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O3/c1-16(2)11-20(25-23(29)18-7-4-3-5-8-18)24(30)26-13-17-12-19(15-26)21-9-6-10-22(28)27(21)14-17/h3-10,16-17,19-20H,11-15H2,1-2H3,(H,25,29)
• InChIKey: UAFNNBQSAKQZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246476
• PubChem CID: 16397560

CALCULATED PROPERTIES

• Acid pKa: 15.041227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.901854
• LogD (pH = 7.4): 1.9018543
• Log P: 1.9018543
• Molar Refractivity: 118.1357 cm^3
• Polarizability: 44.218204 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds