6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethanoylpiperazin-1-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one

Systemtic Name: 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-ethanoylpiperazin-1-yl)-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one Openeye Name: 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(o-tolyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one CAS Name: 2-(4-acetyl-1-piperazinyl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one IUPAC Name: 2-(4-acetylpiperazin-1-yl)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one Traditional Name: 2-(4-acetylpiperazino)-6-[3,5-bis(trifluoromethyl)benzyl]-4-(o-tolyl)-7,8,9,10-tetrahydropyrimido[4,5-b][1,5]diazocin-5-one Formula: C30H30F6N6O2 MolecularWeight: 620.588619

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C3C(=NC(=N2)N4CCN(CC4)C(=O)C)NCCCN(C3=O)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

Isomeric SMILES

CC1=CC=CC=C1C2=C3C(=NC(=N2)N4CCN(CC4)C(=O)C)NCCCN(C3=O)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C30H30F6N6O2/c1-18-6-3-4-7-23(18)25-24-26(39-28(38-25)41-12-10-40(11-13-41)19(2)43)37-8-5-9-42(27(24)44)17-20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h3-4,6-7,14-16H,5,8-13,17H2,1-2H3,(H,37,38,39)