tert-butyl 2-cyano-5-(5-methyl-2-oxidanylidene-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate

Systemtic Name: tert-butyl 2-cyano-5-(5-methyl-2-oxidanylidene-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-[5-methyl-2-oxo-5-(2-pyridyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylate CAS Name: 2-cyano-5-[5-methyl-2-oxo-5-(2-pyridinyl)-1H-4,1-benzoxazepin-7-yl]-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(5-methyl-2-oxo-5-pyridin-2-yl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-[2-keto-5-methyl-5-(2-pyridyl)-1H-4,1-benzoxazepin-7-yl]pyrrole-1-carboxylic acid tert-butyl ester Formula: C25H24N4O4 MolecularWeight: 444.48246

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CC=CC=N4

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)CO1)C4=CC=CC=N4

InChI

InChI=1S/C25H24N4O4/c1-24(2,3)33-23(31)29-17(14-26)9-11-20(29)16-8-10-19-18(13-16)25(4,32-15-22(30)28-19)21-7-5-6-12-27-21/h5-13H,15H2,1-4H3,(H,28,30)