(2S)-2-methoxy-2-phenyl-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

Systemtic Name: (2S)-2-methoxy-2-phenyl-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Openeye Name: (2S)-2-methoxy-2-phenyl-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone CAS Name: (2S)-2-methoxy-2-phenyl-1-[7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone IUPAC Name: (2S)-2-methoxy-2-phenyl-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Traditional Name: (2S)-2-methoxy-2-phenyl-1-[7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone Formula: C27H32N5O3+ MolecularWeight: 474.57468

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Descriptors Computed from Structure

Canonical SMILES:

COC(C1=CC=CC=C1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

CO[C@@H](C1=CC=CC=C1)C(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C27H31N5O3/c1-34-25(22-6-3-2-4-7-22)26(33)32-16-17-35-24-9-8-21(18-23(24)20-32)19-30-12-14-31(15-13-30)27-28-10-5-11-29-27/h2-11,18,25H,12-17,19-20H2,1H3/p+1/t25-/m0/s1