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

• ChemBase ID: 227754
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: n12c([C@@H]3CN(c4c(NC(=O)C)cc(C(=O)NCc5ccccc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)Nc1cc(ccc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H28N4O3/c1-18(32)29-23-13-21(27(34)28-14-19-6-3-2-4-7-19)10-11-25(23)30-15-20-12-22(17-30)24-8-5-9-26(33)31(24)16-20/h2-11,13,20,22H,12,14-17H2,1H3,(H,28,34)(H,29,32)
• InChIKey: TWHYUJMNEOBVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-acetamido-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]benzamide
• IUPAC Traditional name: N-benzyl-3-acetamido-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: 164283664
• PubChem CID: 71754874

CALCULATED PROPERTIES

• Acid pKa: 13.600592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.029909
• LogD (pH = 7.4): 2.0308027
• Log P: 2.0308144
• Molar Refractivity: 136.1722 cm^3
• Polarizability: 49.409588 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds