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

Systemtic Name: 4-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one Openeye Name: 4-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one CAS Name: 4-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolone IUPAC Name: 4-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one Traditional Name: 4-[[(2S)-2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one Formula: C25H32N3O2+ MolecularWeight: 406.54048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1C[NH+](CC2=CC=CC=C2O1)CC3=C(N(N(C3=O)C4=CC=CC=C4)C)C

Isomeric SMILES

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

InChI

InChI=1S/C25H31N3O2/c1-4-5-14-22-17-27(16-20-11-9-10-15-24(20)30-22)18-23-19(2)26(3)28(25(23)29)21-12-7-6-8-13-21/h6-13,15,22H,4-5,14,16-18H2,1-3H3/p+1/t22-/m0/s1