2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

• ChemBase ID: 221998
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: c1(c(nc(o1)/C=C/c1cc(c(cc1)OC)OC)C#N)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: N#Cc1nc(oc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H24N4O4/c1-31-21-8-6-16(11-22(21)32-2)7-9-23-27-19(12-26)25(33-23)28-13-17-10-18(15-28)20-4-3-5-24(30)29(20)14-17/h3-9,11,17-18H,10,13-15H2,1-2H3/b9-7+
• InChIKey: VASYNMNEYBQYJV-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164277908
• PubChem CID: 39377521

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5172975
• LogD (pH = 7.4): 2.5172975
• Log P: 2.5172975
• Molar Refractivity: 125.8171 cm^3
• Polarizability: 46.326492 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds