(2S)-2-methyl-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium

Systemtic Name: (2S)-2-methyl-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-2-methyl-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-2-methyl-4-[(1-phenyl-4-pyrazolyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-2-methyl-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-2-methyl-4-[(1-phenylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C20H22N3O+ MolecularWeight: 320.40818

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Descriptors Computed from Structure

Canonical SMILES:

CC1C[NH+](CC2=CC=CC=C2O1)CC3=CN(N=C3)C4=CC=CC=C4

Isomeric SMILES

C[C@H]1C[NH+](CC2=CC=CC=C2O1)CC3=CN(N=C3)C4=CC=CC=C4

InChI

InChI=1S/C20H21N3O/c1-16-12-22(15-18-7-5-6-10-20(18)24-16)13-17-11-21-23(14-17)19-8-3-2-4-9-19/h2-11,14,16H,12-13,15H2,1H3/p+1/t16-/m0/s1