(2S)-1-methyl-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]azepan-1-ium-2-carboxamide

Systemtic Name: (2S)-1-methyl-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]azepan-1-ium-2-carboxamide Openeye Name: (2S)-1-methyl-N-[2-[(2R)-2-(3-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]azepan-1-ium-2-carboxamide CAS Name: (2S)-1-methyl-N-[2-[(2R)-2-(3-thiophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-azepan-1-iumcarboxamide IUPAC Name: (2S)-1-methyl-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]azepan-1-ium-2-carboxamide Traditional Name: (2S)-1-methyl-N-[2-[(2R)-2-(3-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]azepan-1-ium-2-carboxamide Formula: C23H32N3O2S+ MolecularWeight: 414.58408

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCCCC1C(=O)NCCN2CC(OC3=CC=CC=C3C2)C4=CSC=C4

Isomeric SMILES

C[NH+]1CCCCC[C@H]1C(=O)NCCN2C[C@H](OC3=CC=CC=C3C2)C4=CSC=C4

InChI

InChI=1S/C23H31N3O2S/c1-25-12-6-2-3-8-20(25)23(27)24-11-13-26-15-18-7-4-5-9-21(18)28-22(16-26)19-10-14-29-17-19/h4-5,7,9-10,14,17,20,22H,2-3,6,8,11-13,15-16H2,1H3,(H,24,27)/p+1/t20-,22-/m0/s1