(2E)-2-cyano-N-[(E)-(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-3-phenylprop-2-enamide

• ChemBase ID: 182496
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: n12c([C@@H]3CN(C(=O)NC(=O)/C(=C/c4ccccc4)/C#N)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: N#C/C(=C\c1ccccc1)/C(=O)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H20N4O3/c23-11-17(9-15-5-2-1-3-6-15)21(28)24-22(29)25-12-16-10-18(14-25)19-7-4-8-20(27)26(19)13-16/h1-9,16,18H,10,12-14H2,(H,24,28,29)/b17-9+/t16?,18-/m0/s1
• InChIKey: DPLQXMYYGOBWBN-PDPASOMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-N-[(E)-(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-N-[(E)-(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164238406
• PubChem CID: 1753722

CALCULATED PROPERTIES

• Acid pKa: 7.7471175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1540185
• LogD (pH = 7.4): 0.99739784
• Log P: 1.156442
• Molar Refractivity: 110.2066 cm^3
• Polarizability: 40.43866 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds