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

HRID 315019Notes

Reaction equation

HRID 315019 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]([CH2:21][CH3:22])[N:23]1[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]1.[CH3:36][c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1.[Cl-:31].[Cl-:32].[Cl-:33].[Cl-:34].[Na+:30].[OH-:29].[Ti+4:35]>>[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:26]1[CH2:25][CH2:24][N:23]([CH2:20][CH2:21][CH3:22])[CH2:28][CH2:27]1)=[N:10]2

Participants

8

Reactant 7

HCID 312Chloride4×HCID 923Sodium ionHCID 961HydroxideHCID 1140TolueneHCID 114942Titanium cation (4+)HCID 415812Piperazine, 1-propyl-, hydrochloride (1:2)HCID 138232839-Bromo-1,2dihydrobenzo[b]pyrrolo[3,2,1-jk][1,4]benzodiazepine-6-one

Product 1

HCID 138232989-Bromo-6-(4-n-propyl-1-piperazinyl)-1,2-dihydrobenzo[b]pyrrolo-[3,2,1-jk][1,4]benzodiazepine

Sources & evidence

ORD record
ord-ba09026ca6434bed97e6e53e3b5375e8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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