N-[5-(benzylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]furan-2-carboxamide

• ChemBase ID: 227881
• Molecular Formular: C30H28N4O4
• Molecular Mass: 508.56772
• Monoisotopic Mass: 508.2110554
• SMILES: n12c([C@@H]3CN(c4c(NC(=O)c5occc5)cc(C(=O)NCc5ccccc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc(c(c1)NC(=O)c1ccco1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCc1ccccc1
• InChI: InChI=1S/C30H28N4O4/c35-28-10-4-8-25-23-14-21(18-34(25)28)17-33(19-23)26-12-11-22(29(36)31-16-20-6-2-1-3-7-20)15-24(26)32-30(37)27-9-5-13-38-27/h1-13,15,21,23H,14,16-19H2,(H,31,36)(H,32,37)
• InChIKey: LNNZFOGOKQXGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(benzylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phenyl]furan-2-carboxamide
• IUPAC Traditional name: N-[5-(benzylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phenyl]furan-2-carboxamide

Database IDs

• PubChem SID: 164283791
• PubChem CID: 71754999

CALCULATED PROPERTIES

• Acid pKa: 9.178899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9443586
• LogD (pH = 7.4): 2.9384084
• Log P: 2.9452355
• Molar Refractivity: 149.2336 cm^3
• Polarizability: 54.017136 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds