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

HRID 285014Notes

Reaction equation

HRID 285014 reaction equation
[CH:37]1([NH2:42])[CH2:38][CH2:39][CH2:40][CH2:41]1.[Cl-:36].[Cl:1][c:2]1[c:3]([N:27]([CH3:28])[CH: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][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:32]([Cl:33])([Cl:34])=[O:35]>>[Cl:1][c:2]1[c:3]([N:27]([CH3:28])[CH: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][n:20][cH:21][c:22]3[CH2:23][NH:42][CH:37]3[CH2:38][CH2:39][CH2:40][CH2:41]3)[cH:15][cH:16][cH:17]1)=[N:11]2

Participants

7

Reactant 6

HCID 312ChlorideHCID 2906CyclopentylamineHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 24386Thionyl ChlorideHCID 186131088-Chloro-4-[3-(5-hydroxymethyl-[1,2,3]triazol-1-yl)-phenyl]-7-(isopropyl-methyl-amino)-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Product 1

HCID 186131368-Chloro-4-[3-(5-cyclopentylaminomethyl-[1,2,3]triazol-1-yl)-phenyl]-7-(isopropyl-methyl-amino)-1,3-dihydro-benzo[b][1,4]diazepin-2-one

Sources & evidence

ORD record
ord-370c42da36f640bd81af3459c715501c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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