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

Systemtic Name: 2-[(2R)-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)ethanamide Openeye Name: 2-[(2R)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)acetamide CAS Name: 2-[(2R)-7-methyl-2-(3-thiophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-[3-(1-pyrazolyl)propyl]acetamide IUPAC Name: 2-[(2R)-7-methyl-2-thiophen-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)acetamide Traditional Name: 2-[(2R)-7-methyl-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]-N-(3-pyrazol-1-ylpropyl)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=CC=N3)C4=CSC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)O[C@@H](C[NH+](C2)CC(=O)NCCCN3C=CC=N3)C4=CSC=C4

InChI

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