Formaldehyde → 3-fluoro-6-[3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine

HRID 2158968Notes

Reaction equation

HRID 2158968 reaction equation
[C:34]([O:35][BH-:36]([O:37][C:38](=[O:39])[CH3:40])[O:41][C:42](=[O:43])[CH3:44])(=[O:45])[CH3:46].[C:52](=[O:53])([OH:54])[O-:55].[CH2:32]=[O:33].[Cl:48][CH:49]([Cl:50])[CH3:51].[F:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:31]1)[N:7]=[C:8]([N:20]1[CH2:21][CH:22]([CH2:26][CH2:27][CH2:28][O:29][CH3:30])[NH:23][CH2:24][CH2:25]1)[c:9]1[c:10]([cH:12][cH:13][c:14]([C:16]([F:17])([F:18])[F:19])[cH:15]1)[NH:11]2.[Na+:47].[Na+:56]>>[F:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:31]1)[N:7]=[C:8]([N:20]1[CH2:21][CH:22]([CH2:26][CH2:27][CH2:28][O:29][CH3:30])[N:23]([CH3:34])[CH2:24][CH2:25]1)[c:9]1[c:10]([cH:12][cH:13][c:14]([C:16]([F:17])([F:18])[F:19])[cH:15]1)[NH:11]2

Participants

7

Reactant 6

HCID 712FormaldehydeHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 63651,1-DichloroethaneHCID 2724942TriacetoxyborohydrideHCID 1363948878-Fluoro-11-[3-(3-methoxy-propyl)-piperazin-1-yl]-2-trifluoromethyl-5h-dibenzo[b,e][1,4]diazepine

Product 1

HCID 1363948413-fluoro-6-[3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-8-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine

Sources & evidence

ORD record
ord-3466288e0ca4468f86b6ff77c57d6ec0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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