methyl 4-[[4-(2-phenoxypyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-(2-phenoxypyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-(2-phenoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 4-[[4-[oxo-(2-phenoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(2-phenoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 4-[[4-(2-phenoxynicotinoyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C26H27N3O4 MolecularWeight: 445.51028

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=O)C3=C(N=CC=C3)OC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=O)C3=C(N=CC=C3)OC4=CC=CC=C4

InChI

InChI=1S/C26H27N3O4/c1-32-26(31)21-12-10-20(11-13-21)19-28-15-6-16-29(18-17-28)25(30)23-9-5-14-27-24(23)33-22-7-3-2-4-8-22/h2-5,7-14H,6,15-19H2,1H3