1,5-dimethyl-4-[[(2S)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-2-phenyl-pyrazol-3-one

Systemtic Name: 1,5-dimethyl-4-[[(2S)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-2-phenyl-pyrazol-3-one Openeye Name: 1,5-dimethyl-4-[[(2S)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-2-phenyl-pyrazol-3-one CAS Name: 1,5-dimethyl-4-[[(2S)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-2-phenyl-3-pyrazolone IUPAC Name: 1,5-dimethyl-4-[[(2S)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-2-phenylpyrazol-3-one Traditional Name: 1,5-dimethyl-4-[[(2S)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-2-phenyl-3-pyrazolin-3-one Formula: C22H26N3O2+ MolecularWeight: 364.46074

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O2/c1-16-13-24(14-18-9-7-8-12-21(18)27-16)15-20-17(2)23(3)25(22(20)26)19-10-5-4-6-11-19/h4-12,16H,13-15H2,1-3H3/p+1/t16-/m0/s1