Water → 3-tert-butoxycarbonyl-7-chloro-6-[5-(2-fluoro-4-trifluoromethyl-benzylcarbamoyl)-pyridin-2-ylmethylthio]-2,3,4,5-tetrahydro-1H-benzo[d]azepine
Reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([S:20][CH2:21][c:22]3[n:23][cH:24][c:25]([C:28](=[O:29])[OH:30])[cH:26][cH:27]3)[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1.[CH:55]([N:56]([CH2:57][CH3:58])[CH:59]([CH3:60])[CH3:61])([CH3:62])[CH3:63].[F:64][c:65]1[c:66]([CH2:67][NH2:68])[cH:69][cH:70][c:71]([C:73]([F:74])([F:75])[F:76])[cH:72]1.[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH2:82].[P-:31]([F:32])([F:33])([F:34])([F:35])([F:36])[F:37].[n:38]1([O:39][C:40]([N:41]([CH3:42])[CH3:43])=[N+:44]([CH3:45])[CH3:46])[c:47]2[n:48][cH:49][cH:50][cH:51][c:52]2[n:53][n:54]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([S:20][CH2:21][c:22]3[n:23][cH:24][c:25]([C:28](=[O:29])[NH:68][CH2:67][c:66]4[c:65]([F:64])[cH:72][c:71]([C:73]([F:74])([F:75])[F:76])[cH:70][cH:69]4)[cH:26][cH:27]3)[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1Participants
8
Reactant 7
HCID 962Water
HCID 6228Dimethylformamide
HCID 9886Hexafluorophosphate
HCID 81531Diisopropylethylamine
HCID 27375662-Fluoro-4-(trifluoromethyl)benzylamine
HCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminium
HCID 576562583-tert-butoxycarbonyl-6-(5-carboxypyridin-2-ylmethylthio)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepineProduct 1
Sources & evidence
- ORD record
- ord-aa6097a8fd5248448b6e13dfc36554fe
- Source dataset
- Test data from https://doi.org/10.1039/C8SC04228D
Reaction notes
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