Water → Batelapine

HRID 1126369Notes

Reaction equation

HRID 1126369 reaction equation
[CH3:19][N:20]1[CH2:21][CH2:22][NH:23][CH2:24][CH2:25]1.[CH3:1][c:2]1[n:3][c:4]2[n:5]([n:18]1)[C:6]([S:15][C:16]#[N:17])=[N:7][c:8]1[c:9]([cH:11][cH:12][cH:13][cH:14]1)[CH2:10]2.[CH3:27][N:28]([P:29]([N:30]([CH3:31])[CH3:32])([N:33]([CH3:34])[CH3:35])=[O:36])[CH3:37].[OH2:26]>>[CH3:1][c:2]1[n:3][c:4]2[n:5]([n:18]1)[C:6]([N:23]1[CH2:22][CH2:21][N:20]([CH3:19])[CH2:25][CH2:24]1)=[N:7][c:8]1[c:9]([cH:11][cH:12][cH:13][cH:14]1)[CH2:10]2

Participants

5

Reactant 4

HCID 962WaterHCID 12679HexamethylphosphoramideHCID 531671-MethylpiperazineHCID 233173522-methyl-5-cyanothio-11H-1,2,4-triazolo[2,3-c][1,3]benzodiazepine

Product 1

HCID 60717Batelapine

Sources & evidence

ORD record
ord-4594d9edb07542f08a0fb8e8dadb7574
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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