tert-butyl 4-[2-[(3-chlorophenyl)amino]-3-cyano-4-methyl-naphthalen-1-yl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[2-[(3-chlorophenyl)amino]-3-cyano-4-methyl-naphthalen-1-yl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[2-(3-chloroanilino)-3-cyano-4-methyl-1-naphthyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[2-(3-chloroanilino)-3-cyano-4-methyl-1-naphthalenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-(3-chloroanilino)-3-cyano-4-methylnaphthalen-1-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[2-(3-chloroanilino)-3-cyano-4-methyl-1-naphthyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C28H31ClN4O2 MolecularWeight: 491.02434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C2=CC=CC=C12)N3CCCN(CC3)C(=O)OC(C)(C)C)NC4=CC(=CC=C4)Cl)C#N

Isomeric SMILES

CC1=C(C(=C(C2=CC=CC=C12)N3CCCN(CC3)C(=O)OC(C)(C)C)NC4=CC(=CC=C4)Cl)C#N

InChI

InChI=1S/C28H31ClN4O2/c1-19-22-11-5-6-12-23(22)26(25(24(19)18-30)31-21-10-7-9-20(29)17-21)32-13-8-14-33(16-15-32)27(34)35-28(2,3)4/h5-7,9-12,17,31H,8,13-16H2,1-4H3