methyl 1-[[4-(3-pyridin-2-ylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-[[4-(3-pyridin-2-ylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[4-[3-(2-pyridyl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-[1-oxo-3-(2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[4-(3-pyridin-2-ylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-[3-(2-pyridyl)propanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C25H32N3O4+ MolecularWeight: 438.53928

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCC4=CC=CC=N4

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCC4=CC=CC=N4

InChI

InChI=1S/C25H31N3O4/c1-31-25(30)20-9-12-27(13-10-20)17-19-5-7-23-21(16-19)18-28(14-15-32-23)24(29)8-6-22-4-2-3-11-26-22/h2-5,7,11,16,20H,6,8-10,12-15,17-18H2,1H3/p+1