propan-2-yl 6-(3-chlorophenyl)carbonyl-2-cyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate

Systemtic Name: propan-2-yl 6-(3-chlorophenyl)carbonyl-2-cyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate Openeye Name: isopropyl 6-(3-chlorobenzoyl)-2-cyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate CAS Name: 6-[(3-chlorophenyl)-oxomethyl]-2-cyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 6-(3-chlorobenzoyl)-2-cyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate Traditional Name: 6-(3-chlorobenzoyl)-2-cyano-4,4-dimethyl-1,5-dihydropyrrol[2,3-d]azepine-8-carboxylic acid isopropyl ester Formula: C22H22ClN3O3 MolecularWeight: 411.88138

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CN(CC(C2=C1NC(=C2)C#N)(C)C)C(=O)C3=CC(=CC=C3)Cl

Isomeric SMILES

CC(C)OC(=O)C1=CN(CC(C2=C1NC(=C2)C#N)(C)C)C(=O)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C22H22ClN3O3/c1-13(2)29-21(28)17-11-26(20(27)14-6-5-7-15(23)8-14)12-22(3,4)18-9-16(10-24)25-19(17)18/h5-9,11,13,25H,12H2,1-4H3