(6R)-1-cyclohexyl-6-oxidanyl-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-4-ium-2-one

Systemtic Name: (6R)-1-cyclohexyl-6-oxidanyl-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-4-ium-2-one Openeye Name: (6R)-1-cyclohexyl-6-hydroxy-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-4-ium-2-one CAS Name: (6R)-1-cyclohexyl-6-hydroxy-4-[[4-(2-pyrimidinyloxy)phenyl]methyl]-1,4-diazepan-4-ium-2-one IUPAC Name: (6R)-1-cyclohexyl-6-hydroxy-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-4-ium-2-one Traditional Name: (6R)-1-cyclohexyl-6-hydroxy-4-[4-(2-pyrimidyloxy)benzyl]-1,4-diazepan-4-ium-2-one Formula: C22H29N4O3+ MolecularWeight: 397.49066

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2CC(C[NH+](CC2=O)CC3=CC=C(C=C3)OC4=NC=CC=N4)O

Isomeric SMILES

C1CCC(CC1)N2C[C@H](C[NH+](CC2=O)CC3=CC=C(C=C3)OC4=NC=CC=N4)O

InChI

InChI=1S/C22H28N4O3/c27-19-14-25(16-21(28)26(15-19)18-5-2-1-3-6-18)13-17-7-9-20(10-8-17)29-22-23-11-4-12-24-22/h4,7-12,18-19,27H,1-3,5-6,13-16H2/p+1/t19-/m0/s1