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

Systemtic Name: 1,5-dimethyl-2-phenyl-4-[[(2S)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]pyrazol-3-one Openeye Name: 1,5-dimethyl-2-phenyl-4-[[(2S)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]pyrazol-3-one CAS Name: 1,5-dimethyl-2-phenyl-4-[[(2S)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-3-pyrazolone IUPAC Name: 1,5-dimethyl-2-phenyl-4-[[(2S)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]pyrazol-3-one Traditional Name: 1,5-dimethyl-2-phenyl-4-[[(2S)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl]methyl]-3-pyrazolin-3-one Formula: C27H28N3O2+ MolecularWeight: 426.53012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C[NH+]3CC(OC4=CC=CC=C4C3)C5=CC=CC=C5

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C[NH+]3C[C@@H](OC4=CC=CC=C4C3)C5=CC=CC=C5

InChI

InChI=1S/C27H27N3O2/c1-20-24(27(31)30(28(20)2)23-14-7-4-8-15-23)18-29-17-22-13-9-10-16-25(22)32-26(19-29)21-11-5-3-6-12-21/h3-16,26H,17-19H2,1-2H3/p+1/t26-/m1/s1