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1,2-Dichloroethane → 3-(Fluoromethyl)-1-[3-methyl-2-(5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)butanoyl]azetidine-3-carbonitrile

HRID 86053
Notes
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Reaction equation

HRID 86053 reaction equation
[CH2:39]([Cl:40])[CH2:41][Cl:42].[CH3:1][CH:2]([CH:3]([C:4](=[O:5])[OH:6])[N:7]1[CH2:8][c:9]2[cH:10][cH:11][n:12][c:13]3[c:14]2[c:15]([cH:18][nH:19]3)[C:16]1=[O:17])[CH3:20].[CH3:43][N:44]([CH3:45])[c:46]1[cH:47][cH:48][n:49][cH:50][cH:51]1.[F:21][CH2:22][C:23]1([C:27]#[N:28])[CH2:24][NH:25][CH2:26]1.[O:52]=[CH:53][N:54]([CH3:55])[CH3:56].[OH:29][n:30]1[c:31]2[c:32]([cH:33][cH:34][cH:35][cH:36]2)[n:37][n:38]1>>[CH3:1][CH:2]([CH:3]([C:4](=[O:6])[N:25]1[CH2:24][C:23]([CH2:22][F:21])([C:27]#[N:28])[CH2:26]1)[N:7]1[CH2:8][c:9]2[cH:10][cH:11][n:12][c:13]3[c:14]2[c:15]([cH:18][nH:19]3)[C:16]1=[O:17])[CH3:20]
ParticipantsSources & evidenceReaction notes

Participants

7

Reactant 6

HCID 111,2-DichloroethaneHCID 6228DimethylformamideHCID 142844-(Dimethylamino)pyridineHCID 757711-HydroxybenzotriazoleHCID 552994853-(Fluoromethyl)azetidine-3-carbonitrileHCID 772436093-Methyl-2-(5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)butanoic acid

Product

1
HCID 765346493-(Fluoromethyl)-1-[3-methyl-2-(5-oxo-2,6,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl)butanoyl]azetidine-3-carbonitrile

Sources & evidence

ORD record
ord-55f2fb63b9004d2a8d51fb61d483dad1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

Reaction notes

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On this pageParticipantsSources & evidenceReaction notes