N-(3-imidazol-1-ylpropyl)-2-[(2R)-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethanamide

Systemtic Name: N-(3-imidazol-1-ylpropyl)-2-[(2R)-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]ethanamide Openeye Name: N-(3-imidazol-1-ylpropyl)-2-[(2R)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]acetamide CAS Name: N-[3-(1-imidazolyl)propyl]-2-[(2R)-7-methyl-2-(3-thiophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]acetamide IUPAC Name: N-(3-imidazol-1-ylpropyl)-2-[(2R)-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]acetamide Traditional Name: N-(3-imidazol-1-ylpropyl)-2-[(2R)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]acetamide Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(C[NH+](C2)CC(=O)NCCCN3C=CN=C3)C4=CSC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)O[C@@H](C[NH+](C2)CC(=O)NCCCN3C=CN=C3)C4=CSC=C4

InChI

InChI=1S/C22H26N4O2S/c1-17-3-4-20-19(11-17)12-26(13-21(28-20)18-5-10-29-15-18)14-22(27)24-6-2-8-25-9-7-23-16-25/h3-5,7,9-11,15-16,21H,2,6,8,12-14H2,1H3,(H,24,27)/p+1/t21-/m0/s1