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

Systemtic Name: methyl 1-[[4-(4-thiophen-2-ylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[4-[4-(2-thienyl)butanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-(1-oxo-4-thiophen-2-ylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[4-(4-thiophen-2-ylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-[4-(2-thienyl)butanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C25H33N2O4S+ MolecularWeight: 457.60552

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCCC4=CC=CS4

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)CCCC4=CC=CS4

InChI

InChI=1S/C25H32N2O4S/c1-30-25(29)20-9-11-26(12-10-20)17-19-7-8-23-21(16-19)18-27(13-14-31-23)24(28)6-2-4-22-5-3-15-32-22/h3,5,7-8,15-16,20H,2,4,6,9-14,17-18H2,1H3/p+1