methyl 2-[[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]carbonyl]benzoate

Systemtic Name: methyl 2-[[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]carbonyl]benzoate Openeye Name: methyl 2-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzoate CAS Name: 2-[oxo-[7-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[7-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzoate Traditional Name: 2-[7-[(4-pyridin-1-ium-2-ylpiperazino)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]benzoic acid methyl ester Formula: C28H31N4O4+ MolecularWeight: 487.57014

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1C(=O)N2CCOC3=C(C2)C=C(C=C3)CN4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

COC(=O)C1=CC=CC=C1C(=O)N2CCOC3=C(C2)C=C(C=C3)CN4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C28H30N4O4/c1-35-28(34)24-7-3-2-6-23(24)27(33)32-16-17-36-25-10-9-21(18-22(25)20-32)19-30-12-14-31(15-13-30)26-8-4-5-11-29-26/h2-11,18H,12-17,19-20H2,1H3/p+1