(2S)-2-butyl-4-(1H-pyrazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: (2S)-2-butyl-4-(1H-pyrazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-2-butyl-4-(1H-pyrazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-2-butyl-4-(1H-pyrazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-2-butyl-4-(1H-pyrazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-2-butyl-4-(1H-pyrazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C17H24N3O+ MolecularWeight: 286.39196

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CC3=CNN=C3

Isomeric SMILES

CCCC[C@H]1C[NH+](CC2=CC=CC=C2O1)CC3=CNN=C3

InChI

InChI=1S/C17H23N3O/c1-2-3-7-16-13-20(11-14-9-18-19-10-14)12-15-6-4-5-8-17(15)21-16/h4-6,8-10,16H,2-3,7,11-13H2,1H3,(H,18,19)/p+1/t16-/m0/s1