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

Systemtic Name: methyl 1-[[4-(2-methylpyrazol-3-yl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[4-(2-methylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-[(2-methyl-3-pyrazolyl)-oxomethyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[4-(2-methylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-(2-methylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C22H29N4O4+ MolecularWeight: 413.49006

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC=N1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCC(CC4)C(=O)OC

Isomeric SMILES

CN1C(=CC=N1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCC(CC4)C(=O)OC

InChI

InChI=1S/C22H28N4O4/c1-24-19(5-8-23-24)21(27)26-11-12-30-20-4-3-16(13-18(20)15-26)14-25-9-6-17(7-10-25)22(28)29-2/h3-5,8,13,17H,6-7,9-12,14-15H2,1-2H3/p+1