1-[7-[(4-pyridin-3-yloxypiperidin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrimidin-2-ylsulfanyl-ethanone

Systemtic Name: 1-[7-[(4-pyridin-3-yloxypiperidin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrimidin-2-ylsulfanyl-ethanone Openeye Name: 1-[7-[[4-(3-pyridyloxy)piperidin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrimidin-2-ylsulfanyl-ethanone CAS Name: 1-[7-[[4-(3-pyridinyloxy)-1-piperidin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-pyrimidinylthio)ethanone IUPAC Name: 1-[7-[(4-pyridin-3-yloxypiperidin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-pyrimidin-2-ylsulfanylethanone Traditional Name: 1-[7-[[4-(3-pyridyloxy)piperidin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-pyrimidylthio)ethanone Formula: C26H30N5O3S+ MolecularWeight: 492.6131

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1OC2=CN=CC=C2)CC3=CC4=C(C=C3)OCCN(C4)C(=O)CSC5=NC=CC=N5

Isomeric SMILES

C1C[NH+](CCC1OC2=CN=CC=C2)CC3=CC4=C(C=C3)OCCN(C4)C(=O)CSC5=NC=CC=N5

InChI

InChI=1S/C26H29N5O3S/c32-25(19-35-26-28-9-2-10-29-26)31-13-14-33-24-5-4-20(15-21(24)18-31)17-30-11-6-22(7-12-30)34-23-3-1-8-27-16-23/h1-5,8-10,15-16,22H,6-7,11-14,17-19H2/p+1