tert-butyl 4-[2-(4-chloranylphenoxy)pyridin-3-yl]carbonyl-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[2-(4-chloranylphenoxy)pyridin-3-yl]carbonyl-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[[2-(4-chlorophenoxy)-3-pyridinyl]-oxomethyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[2-(4-chlorophenoxy)nicotinoyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C22H26ClN3O4 MolecularWeight: 431.91254

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)Cl

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H26ClN3O4/c1-22(2,3)30-21(28)26-13-5-12-25(14-15-26)20(27)18-6-4-11-24-19(18)29-17-9-7-16(23)8-10-17/h4,6-11H,5,12-15H2,1-3H3