Acetic Acid → 1-((2-(1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)methyl)urea

HRID 2131370Notes

Reaction equation

HRID 2131370 reaction equation
[CH3:35][S:36]([CH3:37])=[O:38].[CH3:39][C:40](=[O:41])[OH:42].[F:1][c:2]1[c:3](-[n:9]2[n:10][c:11]([CH3:30])[n:12][c:13]2-[c:14]2[cH:15][n:16]3[c:22]([n:23]2)-[c:21]2[c:20]([cH:27][c:26]([CH2:28][NH2:29])[cH:25][cH:24]2)[O:19][CH2:18][CH2:17]3)[cH:4][cH:5][c:6]([F:8])[cH:7]1.[K:31][O:32][C:33]#[N:34].[OH2:43]>>[F:1][c:2]1[c:3](-[n:9]2[n:10][c:11]([CH3:30])[n:12][c:13]2-[c:14]2[cH:15][n:16]3[c:22]([n:23]2)-[c:21]2[c:20]([cH:27][c:26]([CH2:28][NH:29][C:33](=[O:32])[NH2:34])[cH:25][cH:24]2)[O:19][CH2:18][CH2:17]3)[cH:4][cH:5][c:6]([F:8])[cH:7]1

Participants

6

Reactant 5

HCID 176Acetic AcidHCID 679Dimethyl SulfoxideHCID 962WaterHCID 58204437(2-(1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)methanamineHCID 178418250HCID 178418250, compound

Product 1

HCID 582048691-((2-(1-(2,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)methyl)urea

Sources & evidence

ORD record
ord-5e2a04acd0fb44cd8cb3d2349c596210
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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