3-(3-methylpyrazol-1-yl)-1-[7-[(4-pyridin-3-yloxypiperidin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

Systemtic Name: 3-(3-methylpyrazol-1-yl)-1-[7-[(4-pyridin-3-yloxypiperidin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one Openeye Name: 3-(3-methylpyrazol-1-yl)-1-[7-[[4-(3-pyridyloxy)piperidin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one CAS Name: 3-(3-methyl-1-pyrazolyl)-1-[7-[[4-(3-pyridinyloxy)-1-piperidin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-propanone IUPAC Name: 3-(3-methylpyrazol-1-yl)-1-[7-[(4-pyridin-3-yloxypiperidin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one Traditional Name: 3-(3-methylpyrazol-1-yl)-1-[7-[[4-(3-pyridyloxy)piperidin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one Formula: C27H34N5O3+ MolecularWeight: 476.59056

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C=C1)CCC(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCC(CC4)OC5=CN=CC=C5

Isomeric SMILES

CC1=NN(C=C1)CCC(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCC(CC4)OC5=CN=CC=C5

InChI

InChI=1S/C27H33N5O3/c1-21-6-13-32(29-21)14-9-27(33)31-15-16-34-26-5-4-22(17-23(26)20-31)19-30-11-7-24(8-12-30)35-25-3-2-10-28-18-25/h2-6,10,13,17-18,24H,7-9,11-12,14-16,19-20H2,1H3/p+1