Thionyl Chloride → 4-[3-(5-Cyclopropylaminomethyl-[1,2,3]triazol-1-yl)-phenyl]-7-(cyclopropylmethyl-methyl-amino)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

HRID 2154240Notes

Reaction equation

HRID 2154240 reaction equation
[CH:1]1([CH2:4][N:5]([c:6]2[cH:7][c:8]3[c:9]([cH:29][c:30]2[C:31]([F:32])([F:33])[F:34])[NH:10][C:11](=[O:28])[CH2:12][C:13]([c:15]2[cH:16][c:17](-[n:21]4[n:22][n:23][cH:24][c:25]4[CH2:26][OH:27])[cH:18][cH:19][cH:20]2)=[N:14]3)[CH3:35])[CH2:2][CH2:3]1.[CH:40]1([NH2:43])[CH2:41][CH2:42]1.[S:36]([Cl:37])([Cl:38])=[O:39]>>[CH:1]1([CH2:4][N:5]([c:6]2[cH:7][c:8]3[c:9]([cH:29][c:30]2[C:31]([F:32])([F:33])[F:34])[NH:10][C:11](=[O:28])[CH2:12][C:13]([c:15]2[cH:16][c:17](-[n:21]4[n:22][n:23][cH:24][c:25]4[CH2:26][NH:43][CH:40]4[CH2:41][CH2:42]4)[cH:18][cH:19][cH:20]2)=[N:14]3)[CH3:35])[CH2:2][CH2:3]1

Participants

4

Reactant 3

HCID 24386Thionyl ChlorideHCID 69828CyclopropylamineHCID 186131737-(Cyclopropylmethyl-methyl-amino)-4-[3-(5-hydroxymethyl-[1,2,3]triazol-1-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Product 1

HCID 186131264-[3-(5-Cyclopropylaminomethyl-[1,2,3]triazol-1-yl)-phenyl]-7-(cyclopropylmethyl-methyl-amino)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-0d94594665124254a124d89a5bfb0ed6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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