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

Systemtic Name: 4-[(5-methoxy-2-oxidanyl-phenyl)methyl]-7-pyridin-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Openeye Name: 4-[(2-hydroxy-5-methoxy-phenyl)methyl]-7-(2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol CAS Name: 4-[(2-hydroxy-5-methoxyphenyl)methyl]-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol IUPAC Name: 4-[(2-hydroxy-5-methoxyphenyl)methyl]-7-pyridin-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Traditional Name: 4-(2-hydroxy-5-methoxy-benzyl)-7-(2-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-9-ol Formula: C22H23N2O4+ MolecularWeight: 379.42902

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)O)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CC=N4

Isomeric SMILES

COC1=CC(=C(C=C1)O)C[NH+]2CCOC3=C(C2)C=C(C=C3O)C4=CC=CC=N4

InChI

InChI=1S/C22H22N2O4/c1-27-18-5-6-20(25)16(11-18)13-24-8-9-28-22-17(14-24)10-15(12-21(22)26)19-4-2-3-7-23-19/h2-7,10-12,25-26H,8-9,13-14H2,1H3/p+1