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

• ChemBase ID: 227650
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: n12c([C@@H]3CN(CC(=O)c4ccc(NC(=O)C(C)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C23H27N3O3/c1-15(2)23(29)24-19-8-6-17(7-9-19)21(27)14-25-11-16-10-18(13-25)20-4-3-5-22(28)26(20)12-16/h3-9,15-16,18H,10-14H2,1-2H3,(H,24,29)
• InChIKey: RSJUOIJTEDHLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283560
• PubChem CID: 71754775

CALCULATED PROPERTIES

• Acid pKa: 13.485804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37604123
• LogD (pH = 7.4): 1.6903791
• Log P: 1.8166492
• Molar Refractivity: 116.1891 cm^3
• Polarizability: 42.94827 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