Water → 12-bromo-3-(2-methylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

HRID 179480Notes

Reaction equation

[Br:21][N:22]1[C:23](=[O:24])[CH2:25][CH2:26][C:27]1=[O:28].[CH3:1][CH:2]1[CH:3]([n:8]2[c:9](=[O:20])[nH:10][c:11]3[c:12]2[c:13]2[c:14]([n:15][cH:16]3)[nH:17][cH:18][cH:19]2)[CH2:4][CH2:5][CH2:6][CH2:7]1.[CH3:34][N:35]([CH3:36])[CH:37]=[O:38].[CH:29]([Cl:30])([Cl:31])[Cl:32].[OH2:33]>>[CH3:1][CH:2]1[CH:3]([n:8]2[c:9](=[O:20])[nH:10][c:11]3[c:12]2[c:13]2[c:14]([n:15][cH:16]3)[nH:17][cH:18][c:19]2[Br:21])[CH2:4][CH2:5][CH2:6][CH2:7]1

Participants

Reactant 5

HCID 962Water

HCID 6212Chloroform

HCID 6228Dimethylformamide

HCID 67184N-bromobutanimide

HCID 672781941-(2-methylcyclohexyl)-3,6-dihydroimidazo-[4,5-d]pyrrolo[2,3-b]pyridin-2(1H)-one

Product 1

HCID 17842433112-bromo-3-(2-methylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

Sources & evidence

ORD record: ord-4e54cc4a0533463eb0d4d0d90e1b3284
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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