methyl 4-[(9-methoxy-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoate

Systemtic Name: methyl 4-[(9-methoxy-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoate Openeye Name: methyl 4-[[9-methoxy-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]benzoate CAS Name: 4-[[9-methoxy-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(9-methoxy-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoate Traditional Name: 4-[[9-methoxy-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]benzoic acid methyl ester Formula: C24H25N2O4+ MolecularWeight: 405.4663

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=C(C=C3)C(=O)OC)C4=CN=CC=C4

Isomeric SMILES

COC1=CC(=CC2=C1OCC[NH+](C2)CC3=CC=C(C=C3)C(=O)OC)C4=CN=CC=C4

InChI

InChI=1S/C24H24N2O4/c1-28-22-13-20(19-4-3-9-25-14-19)12-21-16-26(10-11-30-23(21)22)15-17-5-7-18(8-6-17)24(27)29-2/h3-9,12-14H,10-11,15-16H2,1-2H3/p+1