3-(2-methoxyphenyl)-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

Systemtic Name: 3-(2-methoxyphenyl)-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one Openeye Name: 3-(2-methoxyphenyl)-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one CAS Name: 3-(2-methoxyphenyl)-1-[7-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-propanone IUPAC Name: 3-(2-methoxyphenyl)-1-[7-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one Traditional Name: 3-(2-methoxyphenyl)-1-[7-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one Formula: C28H34N5O3+ MolecularWeight: 488.60126

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1CCC(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

COC1=CC=CC=C1CCC(=O)N2CCOC3=C(C2)C=C(C=C3)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C28H33N5O3/c1-35-25-6-3-2-5-23(25)8-10-27(34)33-17-18-36-26-9-7-22(19-24(26)21-33)20-31-13-15-32(16-14-31)28-29-11-4-12-30-28/h2-7,9,11-12,19H,8,10,13-18,20-21H2,1H3/p+1