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

Systemtic Name: methyl 1-[[4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[4-(5-isopropyl-1H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-[oxo-(5-propan-2-yl-1H-pyrazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-(5-isopropyl-1H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C24H33N4O4+ MolecularWeight: 441.54322

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=NN1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCC(CC4)C(=O)OC

Isomeric SMILES

CC(C)C1=CC(=NN1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCC(CC4)C(=O)OC

InChI

InChI=1S/C24H32N4O4/c1-16(2)20-13-21(26-25-20)23(29)28-10-11-32-22-5-4-17(12-19(22)15-28)14-27-8-6-18(7-9-27)24(30)31-3/h4-5,12-13,16,18H,6-11,14-15H2,1-3H3,(H,25,26)/p+1