1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: 1-[3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]ethyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid 1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl ester IUPAC Name: 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid 1-[3-(3-pyridyl)-1,2,4-oxadiazol-5-yl]ethyl ester Formula: C22H23N5O5 MolecularWeight: 437.44852

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=NC(=NO1)C2=CN=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC(C1=NC(=NO1)C2=CN=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O5/c1-15(21-24-20(25-32-21)17-7-6-10-23-14-17)31-22(28)16-8-9-18(19(13-16)27(29)30)26-11-4-2-3-5-12-26/h6-10,13-15H,2-5,11-12H2,1H3