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

HRID 1568399Notes

Reaction equation

HRID 1568399 reaction equation
[CH3:37][NH:38][CH3:39].[Cl-:36].[Cl:1][c:2]1[c:3]([N:27]([CH2:28][CH2:29][CH3:30])[CH3:31])[cH:4][c:5]2[c:6]([cH:26]1)[NH:7][C:8](=[O:25])[CH2:9][C:10]([c:12]1[cH:13][c:14](-[n:18]3[n:19][cH:20][n:21][c:22]3[CH2:23][OH:24])[cH:15][cH:16][cH:17]1)=[N:11]2.[Cl:40][CH2:41][Cl:42].[O:43]=[CH:44][N:45]([CH3:46])[CH3:47].[S:32]([Cl:33])([Cl:34])=[O:35]>>[Cl:1][c:2]1[c:3]([N:27]([CH2:28][CH2:29][CH3:30])[CH3:31])[cH:4][c:5]2[c:6]([cH:26]1)[NH:7][C:8](=[O:25])[CH2:9][C:10]([c:12]1[cH:13][c:14](-[n:18]3[n:19][cH:20][n:21][c:22]3[CH2:23][N:38]([CH3:37])[CH3:39])[cH:15][cH:16][cH:17]1)=[N:11]2

Participants

7

Reactant 6

HCID 312ChlorideHCID 674DimethylamineHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 24386Thionyl ChlorideHCID 186131528-Chloro-7-(methyl-propyl-amino)-4-[3-(5-hydroxymethyl-[1,2,4]triazol-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Product 1

HCID 186134148-Chloro-4-[3-(5-dimethylaminomethyl-[1,2,4]triazol-1-yl)-phenyl]-7-(methyl-propyl-amino)-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-5babc5fa82ff40ff88de48e113e7164e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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