Sodium ion → 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate

HRID 2338932Notes

Reaction equation

HRID 2338932 reaction equation
[C:27]([CH3:28])(=[O:29])[O:30][CH2:31][c:32]1[c:33](-[n:47]2[c:48](=[O:62])[c:49]3[c:50]([F:61])[cH:51][c:52]([C:57]([CH3:58])([CH3:59])[CH3:60])[cH:53][c:54]3[cH:55][n:56]2)[cH:34][cH:35][cH:36][c:37]1[B:38]1[O:39][C:40]([CH3:41])([CH3:42])[C:43]([CH3:44])([CH3:45])[O:46]1.[C:63](=[O:64])([O-:65])[O-:66].[Cl:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([C:17](=[O:18])[N:19]3[CH2:20][CH2:21][C:22]([CH3:25])([OH:26])[CH2:23][CH2:24]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[n:7]1.[Cl:83][CH2:84][Cl:85].[Cs+:67].[Cs+:68].[Na+:69].[Na+:70].[O-:71][S:72]([O-:73])(=[O:74])=[O:75].[O:76]1[CH2:77][CH2:78][O:79][CH2:80][CH2:81]1.[OH2:82]>>[c:2]1(-[c:37]2[c:32]([CH2:31][O:30][C:27]([CH3:28])=[O:29])[c:33](-[n:47]3[c:48](=[O:62])[c:49]4[c:50]([F:61])[cH:51][c:52]([C:57]([CH3:58])([CH3:59])[CH3:60])[cH:53][c:54]4[cH:55][n:56]3)[cH:34][cH:35][cH:36]2)[cH:3][c:4]([NH:10][c:11]2[n:12][cH:13][c:14]([C:17](=[O:18])[N:19]3[CH2:20][CH2:21][C:22]([CH3:25])([OH:26])[CH2:23][CH2:24]3)[cH:15][cH:16]2)[c:5](=[O:9])[n:6]([CH3:8])[n:7]1

Participants

10

Reactant 9

HCID 923Sodium ion2×HCID 962WaterHCID 1117Sulfate IonHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 104967Cesium cation2×HCID 594737692-(6-(tert-Butyl)-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl acetateHCID 667423526-chloro-4-(5-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyridin-2-ylamino)-2-methylpyridazin-3(2H)-one

Product 1

HCID 667425262-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate

Sources & evidence

ORD record
ord-57ad0eeb1ba4421b8d0b5a9dc08ac83d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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