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

Systemtic Name: 4-[(3,5-dimethoxyphenyl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(3,5-dimethoxyphenyl)methyl]-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(3,5-dimethoxyphenyl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(3,5-dimethoxyphenyl)methyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-(3,5-dimethoxybenzyl)-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C23H25N2O4+ MolecularWeight: 393.4556

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CN=CC=C4)OC

Isomeric SMILES

COC1=CC(=CC(=C1)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CN=CC=C4)OC

InChI

InChI=1S/C23H24N2O4/c1-27-20-8-16(9-21(12-20)28-2)14-25-6-7-29-23-19(15-25)10-18(11-22(23)26)17-4-3-5-24-13-17/h3-5,8-13,26H,6-7,14-15H2,1-2H3/p+1