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

Systemtic Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 2-oxidanylidenechromene-3-carboxylate Openeye Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)vinyl]phenyl] 2-oxochromene-3-carboxylate CAS Name: 2-oxo-1-benzopyran-3-carboxylic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 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]phenyl] 2-oxochromene-3-carboxylate Traditional Name: 2-ketochromene-3-carboxylic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)vinyl]phenyl] ester Formula: C26H20N4O4 MolecularWeight: 452.4614

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NN=C(N2CC1)C(=CC3=CC=C(C=C3)OC(=O)C4=CC5=CC=CC=C5OC4=O)C#N

Isomeric SMILES

C1CCC2=NN=C(N2CC1)/C(=C/C3=CC=C(C=C3)OC(=O)C4=CC5=CC=CC=C5OC4=O)/C#N

InChI

InChI=1S/C26H20N4O4/c27-16-19(24-29-28-23-8-2-1-5-13-30(23)24)14-17-9-11-20(12-10-17)33-25(31)21-15-18-6-3-4-7-22(18)34-26(21)32/h3-4,6-7,9-12,14-15H,1-2,5,8,13H2/b19-14+