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

Systemtic Name: (2S)-2-phenyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Openeye Name: (2S)-2-phenyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium CAS Name: (2S)-2-phenyl-4-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium IUPAC Name: (2S)-2-phenyl-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Traditional Name: (2S)-2-phenyl-4-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium Formula: C24H23N4O+ MolecularWeight: 383.46562

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Descriptors Computed from Structure

Canonical SMILES:

C1C(OC2=CC=CC=C2C[NH+]1CC3=CC=CN3C4=NC=CC=N4)C5=CC=CC=C5

Isomeric SMILES

C1[C@@H](OC2=CC=CC=C2C[NH+]1CC3=CC=CN3C4=NC=CC=N4)C5=CC=CC=C5

InChI

InChI=1S/C24H22N4O/c1-2-8-19(9-3-1)23-18-27(16-20-10-4-5-12-22(20)29-23)17-21-11-6-15-28(21)24-25-13-7-14-26-24/h1-15,23H,16-18H2/p+1/t23-/m1/s1