Chloride → 9-Bromo-6-(4-thiomorpholinyl)-1,2-dihydrobenzo[b]pyrrolo[3,2,1-jk][1,4]benzodiazepine

HRID 1226626Notes

Reaction equation

HRID 1226626 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:18][cH:19]1)[N:6]1[c:7]3[c:8]([cH:12][cH:13][cH:14][c:15]3[CH2:16][CH2:17]1)[C:9](=[O:11])[NH:10]2.[CH2:20]1[CH2:21][S:22][CH2:23][CH2:24][NH:25]1.[CH3:33][c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1.[Cl-:28].[Cl-:29].[Cl-:30].[Cl-:31].[Na+:27].[OH-:26].[Ti+4:32]>>[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:18][cH:19]1)[N:6]1[c:7]3[c:8]([cH:12][cH:13][cH:14][c:15]3[CH2:16][CH2:17]1)[C:9]([N:25]1[CH2:20][CH2:21][S:22][CH2:23][CH2:24]1)=[N:10]2

Participants

8

Reactant 7

HCID 312Chloride4×HCID 923Sodium ionHCID 961HydroxideHCID 1140TolueneHCID 67164ThiomorpholineHCID 114942Titanium cation (4+)HCID 138232839-Bromo-1,2dihydrobenzo[b]pyrrolo[3,2,1-jk][1,4]benzodiazepine-6-one

Product 1

HCID 138233069-Bromo-6-(4-thiomorpholinyl)-1,2-dihydrobenzo[b]pyrrolo[3,2,1-jk][1,4]benzodiazepine

Sources & evidence

ORD record
ord-f4ee5944e9784f6d88916433bf1767d7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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