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

Systemtic Name: methyl 4-[(9-oxidanyl-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoate Openeye Name: methyl 4-[[9-hydroxy-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]benzoate CAS Name: 4-[[9-hydroxy-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-hydroxy-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)methyl]benzoate Traditional Name: 4-[[9-hydroxy-7-(3-pyridyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]benzoic acid methyl ester Formula: C23H23N2O4+ MolecularWeight: 391.43972

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H22N2O4/c1-28-23(27)17-6-4-16(5-7-17)14-25-9-10-29-22-20(15-25)11-19(12-21(22)26)18-3-2-8-24-13-18/h2-8,11-13,26H,9-10,14-15H2,1H3/p+1