tert-butyl 3-[3-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]phenyl]-3-ethyl-azepane-1-carboxylate

Systemtic Name: tert-butyl 3-[3-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]phenyl]-3-ethyl-azepane-1-carboxylate Openeye Name: tert-butyl 3-[3-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]phenyl]-3-ethyl-azepane-1-carboxylate CAS Name: 3-[3-[2-cyano-5-(1-imidazolylmethyl)phenoxy]phenyl]-3-ethyl-1-azepanecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-[3-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]phenyl]-3-ethylazepane-1-carboxylate Traditional Name: 3-[3-[2-cyano-5-(imidazol-1-ylmethyl)phenoxy]phenyl]-3-ethyl-azepane-1-carboxylic acid tert-butyl ester Formula: C30H36N4O3 MolecularWeight: 500.63184

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1)C(=O)OC(C)(C)C)C2=CC(=CC=C2)OC3=C(C=CC(=C3)CN4C=CN=C4)C#N

Isomeric SMILES

CCC1(CCCCN(C1)C(=O)OC(C)(C)C)C2=CC(=CC=C2)OC3=C(C=CC(=C3)CN4C=CN=C4)C#N

InChI

InChI=1S/C30H36N4O3/c1-5-30(13-6-7-15-34(21-30)28(35)37-29(2,3)4)25-9-8-10-26(18-25)36-27-17-23(11-12-24(27)19-31)20-33-16-14-32-22-33/h8-12,14,16-18,22H,5-7,13,15,20-21H2,1-4H3