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

HRID 100844Notes

Reaction equation

HRID 100844 reaction equation
[CH2:38]1[CH2:39][CH2:40][NH:41][CH2:42]1.[Cl-:37].[Cl:1][c:2]1[c:3]([N:27]([CH3:28])[CH2:29][CH:30]([CH3:31])[CH3:32])[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][n:20][cH:21][c:22]3[CH2:23][OH:24])[cH:15][cH:16][cH:17]1)=[N:11]2.[Cl:43][CH2:44][Cl:45].[O:46]=[CH:47][N:48]([CH3:49])[CH3:50].[S:33]([Cl:34])([Cl:35])=[O:36]>>[Cl:1][c:2]1[c:3]([N:27]([CH3:28])[CH2:29][CH:30]([CH3:31])[CH3:32])[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][n:20][cH:21][c:22]3[CH2:23][N:41]3[CH2:40][CH2:39][CH2:38][CH2:42]3)[cH:15][cH:16][cH:17]1)=[N:11]2

Participants

7

Reactant 6

HCID 312ChlorideHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 24386Thionyl ChlorideHCID 31268PyrrolidineHCID 18613355HCID 18613355, compound

Product 1

HCID 101642948-Chloro-7-(isobutyl-methyl-amino)-4-[3-(5-pyrrolidin-1-ylmethyl-[1,2,3]triazol-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-94b06d697c144235883b7b0df121053d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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