ethyl 4-[[4-[(2R)-2-methoxy-2-phenyl-ethanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[4-[(2R)-2-methoxy-2-phenyl-ethanoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[4-[(2R)-2-methoxy-2-phenyl-acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-[(2R)-2-methoxy-1-oxo-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(2R)-2-methoxy-2-phenylacetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-[(2R)-2-methoxy-2-phenyl-acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C26H34N3O5+ MolecularWeight: 468.56526

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C(C4=CC=CC=C4)OC

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)[C@@H](C4=CC=CC=C4)OC

InChI

InChI=1S/C26H33N3O5/c1-3-33-26(31)28-13-11-27(12-14-28)18-20-9-10-23-22(17-20)19-29(15-16-34-23)25(30)24(32-2)21-7-5-4-6-8-21/h4-10,17,24H,3,11-16,18-19H2,1-2H3/p+1/t24-/m1/s1