Dichloromethane → 2-(6-Chloro-5-(2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamido)-1-oxoisoquinolin-2(1H)-yl)ethyl acetate

HRID 1561240Notes

Reaction equation

HRID 1561240 reaction equation
[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][CH2:6][n:7]1[c:8](=[O:19])[c:9]2[cH:10][cH:11][c:12]([Cl:18])[c:13]([NH2:17])[c:14]2[cH:15][cH:16]1.[CH2:68]([Cl:69])[Cl:70].[CH3:42][N+:43]([CH3:44])=[C:45]([N:46]([CH3:47])[CH3:48])[O:49][n:50]1[c:51]2[n:52][cH:53][cH:54][cH:55][c:56]2[n:57][n:58]1.[CH:59]([N:60]([CH2:61][CH3:62])[CH:63]([CH3:64])[CH3:65])([CH3:66])[CH3:67].[F:20][c:21]1[c:22]([C:31]([F:32])([F:33])[F:34])[cH:23][c:24]([CH2:27][C:28](=[O:29])[OH:30])[cH:25][cH:26]1.[P-:35]([F:36])([F:37])([F:38])([F:39])([F:40])[F:41]>>[C:1]([CH3:2])(=[O:3])[O:4][CH2:5][CH2:6][n:7]1[c:8](=[O:19])[c:9]2[cH:10][cH:11][c:12]([Cl:18])[c:13]([NH:17][C:28]([CH2:27][c:24]3[cH:23][c:22]([C:31]([F:32])([F:33])[F:34])[c:21]([F:20])[cH:26][cH:25]3)=[O:29])[c:14]2[cH:15][cH:16]1

Participants

7

Reactant 6

HCID 6344DichloromethaneHCID 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 595156762-(5-Amino-6-chloro-1-oxoisoquinolin-2(1H)-yl)ethyl acetate

Product 1

HCID 595158712-(6-Chloro-5-(2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamido)-1-oxoisoquinolin-2(1H)-yl)ethyl acetate

Sources & evidence

ORD record
ord-ee36c01b865d4fd89580687f904f5fb2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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