Chloride → 7-Chloro-4-[3-(5-cyclopropylaminomethyl-[1,2,4]triazol-1-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

HRID 1123798Notes

Reaction equation

HRID 1123798 reaction equation
[CH:36]1([NH2:39])[CH2:37][CH2:38]1.[Cl-:35].[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:25][c:26]1[C:27]([F:28])([F:29])[F:30])[NH:6][C:7](=[O:24])[CH2:8][C:9]([c:11]1[cH:12][c:13](-[n:17]3[n:18][cH:19][n:20][c:21]3[CH2:22][OH:23])[cH:14][cH:15][cH:16]1)=[N:10]2.[Cl:40][CH2:41][Cl:42].[O:43]=[CH:44][N:45]([CH3:46])[CH3:47].[S:31]([Cl:32])([Cl:33])=[O:34]>>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:25][c:26]1[C:27]([F:28])([F:29])[F:30])[NH:6][C:7](=[O:24])[CH2:8][C:9]([c:11]1[cH:12][c:13](-[n:17]3[n:18][cH:19][n:20][c:21]3[CH2:22][NH:39][CH:36]3[CH2:37][CH2:38]3)[cH:14][cH:15][cH:16]1)=[N:10]2

Participants

7

Reactant 6

HCID 312ChlorideHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 24386Thionyl ChlorideHCID 69828CyclopropylamineHCID 185487877-Chloro-4-[3-(5-hydroxymethyl-[1,2,4]triazol-1-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Product 1

HCID 185488777-Chloro-4-[3-(5-cyclopropylaminomethyl-[1,2,4]triazol-1-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-182af2b78a004bd89fa9a057dd8d7482
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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