methyl 4-[[4-(6-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-(6-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-(6-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzoate CAS Name: 4-[[4-[(6-chloro-3-pyridinyl)-oxomethyl]-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(6-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzoate Traditional Name: 4-[[4-(6-chloronicotinoyl)-1,4-diazepan-1-yl]methyl]benzoic acid methyl ester Formula: C20H22ClN3O3 MolecularWeight: 387.85998

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=O)C3=CN=C(C=C3)Cl

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CCCN(CC2)C(=O)C3=CN=C(C=C3)Cl

InChI

InChI=1S/C20H22ClN3O3/c1-27-20(26)16-5-3-15(4-6-16)14-23-9-2-10-24(12-11-23)19(25)17-7-8-18(21)22-13-17/h3-8,13H,2,9-12,14H2,1H3