1,2-Dichloroethane → 2-amino-N-[cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide

HRID 1215770Notes

Reaction equation

HRID 1215770 reaction equation
[C:30]([O:31][C:32]([CH3:33])([CH3:34])[CH3:35])(=[O:36])[NH:37][NH2:38].[C:39]([O:40][C:41](=[O:42])[NH:45][n:46]1[c:47](=[O:73])[c:48]2[c:49]([F:72])[cH:50][cH:51][cH:52][c:53]2[c:54]([C:57]([NH:58][CH:59]([c:60]2[cH:61][c:62]([F:66])[cH:63][cH:64][cH:65]2)[CH:67]2[CH2:68][CH2:69][CH2:70]2)=[O:71])[c:55]1[CH3:56])([CH3:43])([CH3:44])[CH3:74].[CH:1]1([CH:2]([NH:3][C:4]([CH:5]([c:6]2[cH:7][cH:8][cH:9][c:10]([F:11])[c:12]2[C:13]([OH:14])=[O:15])[C:16](=[O:17])[CH3:18])=[O:19])[c:20]2[cH:21][cH:22][cH:23][c:24]([F:25])[cH:26]2)[CH2:27][CH2:28][CH2:29]1.[Cl:88][CH2:89][CH2:90][Cl:91].[F:75][C:76]([F:77])([F:78])[C:79]([OH:80])=[O:81].[cH:82]1[cH:83][cH:84][cH:85][cH:86][cH:87]1>>[NH2:45][n:46]1[c:47](=[O:73])[c:48]2[c:49]([F:72])[cH:50][cH:51][cH:52][c:53]2[c:54]([C:57]([NH:58][CH:59]([c:60]2[cH:61][c:62]([F:66])[cH:63][cH:64][cH:65]2)[CH:67]2[CH2:68][CH2:69][CH2:70]2)=[O:71])[c:55]1[CH3:56]

Participants

7

Reactant 6

HCID 111,2-DichloroethaneHCID 241BenzeneHCID 6422Trifluoroacetic acidHCID 70091tert-Butyl carbazateHCID 67297921tert-butyl N-[4-[[cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-3-methyl-1-oxoisoquinolin-2-yl]carbamateHCID 872345262-[1-[[Cyclobutyl-(3-fluorophenyl)methyl]amino]-1,3-dioxobutan-2-yl]-6-fluorobenzoic acid

Product 1

HCID 722622202-amino-N-[cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide

Sources & evidence

ORD record
ord-9cc7f4f446d149a7b0e59cc9e3b5f31b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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