methyl 2-[[4-(oxan-4-ylmethyl)-3-oxidanylidene-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]carbonyl]benzoate

Systemtic Name: methyl 2-[[4-(oxan-4-ylmethyl)-3-oxidanylidene-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]carbonyl]benzoate Openeye Name: methyl 2-[3-oxo-6-(3-pyridylmethoxy)-4-(tetrahydropyran-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzoate CAS Name: 2-[[4-(4-oxanylmethyl)-3-oxo-6-(3-pyridinylmethoxy)-1,4-diazepan-1-yl]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-(oxan-4-ylmethyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepane-1-carbonyl]benzoate Traditional Name: 2-[3-keto-6-(3-pyridylmethoxy)-4-(tetrahydropyran-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzoic acid methyl ester Formula: C26H31N3O6 MolecularWeight: 481.54084

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1C(=O)N2CC(CN(C(=O)C2)CC3CCOCC3)OCC4=CN=CC=C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1C(=O)N2CC(CN(C(=O)C2)CC3CCOCC3)OCC4=CN=CC=C4

InChI

InChI=1S/C26H31N3O6/c1-33-26(32)23-7-3-2-6-22(23)25(31)29-16-21(35-18-20-5-4-10-27-13-20)15-28(24(30)17-29)14-19-8-11-34-12-9-19/h2-7,10,13,19,21H,8-9,11-12,14-18H2,1H3