[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxy-phenyl] 2,2-diphenylethanoate

Systemtic Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxy-phenyl] 2,2-diphenylethanoate Openeye Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)vinyl]-2-methoxy-phenyl] 2,2-diphenylacetate CAS Name: 2,2-diphenylacetic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-methoxyphenyl] 2,2-diphenylacetate Traditional Name: 2,2-diphenylacetic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)vinyl]-2-methoxy-phenyl] ester Formula: C31H28N4O3 MolecularWeight: 504.57902

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C2=NN=C3N2CCCCC3)OC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C2=NN=C3N2CCCCC3)OC(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H28N4O3/c1-37-27-20-22(19-25(21-32)30-34-33-28-15-9-4-10-18-35(28)30)16-17-26(27)38-31(36)29(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-3,5-8,11-14,16-17,19-20,29H,4,9-10,15,18H2,1H3/b25-19+