Hexafluorophosphate → 2-[6-Chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propyl acetate

HRID 666126Notes

Reaction equation

HRID 666126 reaction equation
[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][CH:6]([CH3:7])[n:8]1[c:9](=[O:20])[c:10]2[cH:11][cH:12][c:13]([Cl:19])[c:14]([NH2:18])[c:15]2[cH:16][cH:17]1.[CH3:43][N+:44]([CH3:45])=[C:46]([N:47]([CH3:48])[CH3:49])[O:50][n:51]1[c:52]2[n:53][cH:54][cH:55][cH:56][c:57]2[n:58][n:59]1.[CH:60]([N:61]([CH2:62][CH3:63])[CH:64]([CH3:65])[CH3:66])([CH3:67])[CH3:68].[F:21][c:22]1[c:23]([C:32]([F:33])([F:34])[F:35])[cH:24][c:25]([CH2:28][C:29](=[O:30])[OH:31])[cH:26][cH:27]1.[P-:36]([F:37])([F:38])([F:39])([F:40])([F:41])[F:42]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][CH:6]([CH3:7])[n:8]1[c:9](=[O:20])[c:10]2[cH:11][cH:12][c:13]([Cl:19])[c:14]([NH:18][C:29]([CH2:28][c:25]3[cH:24][c:23]([C:32]([F:33])([F:34])[F:35])[c:22]([F:21])[cH:27][cH:26]3)=[O:30])[c:15]2[cH:16][cH:17]1

Participants

6

Reactant 5

HCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 27375934-Fluoro-3-(trifluoromethyl)phenylacetic acidHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 666490952-(5-Amino-6-chloro-1-oxoisoquinolin-2-yl)propyl acetate

Product 1

HCID 666489272-[6-Chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propyl acetate

Sources & evidence

ORD record
ord-b7601884bf594149a3656e89e7f77848
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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