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

Systemtic Name: tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxidanylidene-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate CAS Name: 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(5,5-dimethyl-2-oxo-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-(2-keto-5,5-dimethyl-1H-4,1-benzoxazepin-7-yl)pyrrole-1-carboxylic acid tert-butyl ester Formula: C21H23N3O4 MolecularWeight: 381.42502

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O4/c1-20(2,3)28-19(26)24-14(11-22)7-9-17(24)13-6-8-16-15(10-13)21(4,5)27-12-18(25)23-16/h6-10H,12H2,1-5H3,(H,23,25)