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

• ChemBase ID: 228128
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n12c([C@@H]3CN(c4c(NC(=O)C)cc(C(=O)NCC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)NC(=O)C)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H26N4O3/c1-3-23-22(29)16-7-8-20(18(10-16)24-14(2)27)25-11-15-9-17(13-25)19-5-4-6-21(28)26(19)12-15/h4-8,10,15,17H,3,9,11-13H2,1-2H3,(H,23,29)(H,24,27)
• InChIKey: MDWLBWMNEQXGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284038
• PubChem CID: 71755245

CALCULATED PROPERTIES

• Acid pKa: 13.601359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66223323
• LogD (pH = 7.4): 0.66313744
• Log P: 0.66314924
• Molar Refractivity: 116.3082 cm^3
• Polarizability: 41.674408 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds