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

HRID 97998Notes

Reaction equation

HRID 97998 reaction equation
[CH2:40]1[CH2:41][CH2:42][NH:43][CH2:44]1.[Cl-:39].[Cl:45][CH2:46][Cl:47].[O:48]=[CH:49][N:50]([CH3:51])[CH3:52].[OH:1][CH2:2][c:3]1[cH:4][n:5][n:6][n:7]1-[c:8]1[cH:9][c:10]([C:14]2=[N:15][c:16]3[c:17]([cH:22][c:23]([C:31]([F:32])([F:33])[F:34])[c:24]([N:26]([CH3:27])[CH:28]([CH3:29])[CH3:30])[cH:25]3)[NH:18][C:19](=[O:21])[CH2:20]2)[cH:11][cH:12][cH:13]1.[S:35]([Cl:36])([Cl:37])=[O:38]>>[CH2:2]([c:3]1[cH:4][n:5][n:6][n:7]1-[c:8]1[cH:9][c:10]([C:14]2=[N:15][c:16]3[c:17]([cH:22][c:23]([C:31]([F:32])([F:33])[F:34])[c:24]([N:26]([CH3:27])[CH:28]([CH3:29])[CH3:30])[cH:25]3)[NH:18][C:19](=[O:21])[CH2:20]2)[cH:11][cH:12][cH:13]1)[N:43]1[CH2:42][CH2:41][CH2:40][CH2:44]1

Participants

7

Reactant 6

HCID 312ChlorideHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 24386Thionyl ChlorideHCID 31268PyrrolidineHCID 69687839HCID 69687839, compound

Product 1

HCID 101865327-(Isopropyl-methyl-amino)-4-[3-(5-pyrrolidin-1-ylmethyl-[1,2,3]triazol-1-yl)-phenyl]-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-175d2bbf77a342f1bedd71e6122ee039
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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