Sodium ion → 10-[5-Fluoro-2-(acetoxymethyl)-3-(1-methyl-5-{[6-(oxetan-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

HRID 682772Notes

Reaction equation

HRID 682772 reaction equation
[Br:1][c:2]1[cH:3][c:4]([NH:10][c:11]2[n:12][c:13]3[c:18]([cH:19][cH:20]2)[CH2:17][N:16]([CH:21]2[CH2:22][O:23][CH2:24]2)[CH2:15][CH2:14]3)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:25]([CH3:26])(=[O:27])[O:28][CH2:29][c:30]1[c:31]([B:52]2[O:53][C:54]([CH3:55])([CH3:56])[C:57]([CH3:58])([CH3:59])[O:60]2)[cH:32][c:33]([F:51])[cH:34][c:35]1[N:36]1[C:37](=[O:50])[c:38]2[cH:39][c:40]3[c:44]([n:45]2[CH2:46][CH2:47]1)[CH2:43][C:42]([CH3:48])([CH3:49])[CH2:41]3.[C:61](=[O:62])([O-:63])[O-:64].[CH3:67][O:68][CH2:69][CH2:70][O:71][CH3:72].[Na+:65].[Na+:66].[cH:73]1[cH:74][cH:75][c:76]([P:77]([Pd:78]([P:79]([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)([c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[c:92]2[cH:93][cH:94][cH:95][cH:96][cH:97]2)([P:98]([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)([c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)[c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)[P:117]([c:118]2[cH:119][cH:120][cH:121][cH:122][cH:123]2)([c:124]2[cH:125][cH:126][cH:127][cH:128][cH:129]2)[c:130]2[cH:131][cH:132][cH:133][cH:134][cH:135]2)([c:136]2[cH:137][cH:138][cH:139][cH:140][cH:141]2)[c:142]2[cH:143][cH:144][cH:145][cH:146][cH:147]2)[cH:148][cH:149]1>>[c:2]1(-[c:31]2[c:30]([CH2:29][O:28][C:25]([CH3:26])=[O:27])[c:35]([N:36]3[C:37](=[O:50])[c:38]4[cH:39][c:40]5[c:44]([n:45]4[CH2:46][CH2:47]3)[CH2:43][C:42]([CH3:48])([CH3:49])[CH2:41]5)[cH:34][c:33]([F:51])[cH:32]2)[cH:3][c:4]([NH:10][c:11]2[n:12][c:13]3[c:18]([cH:19][cH:20]2)[CH2:17][N:16]([CH:21]2[CH2:22][O:23][CH2:24]2)[CH2:15][CH2:14]3)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 580437985-Bromo-1-methyl-3-(6-(oxetan-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyridin-2(1H)-oneHCID 670162322-(7,7-dimethyl-1-oxo-3,4,7,8-tetrahydro-1H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-2(6H)-yl)-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl acetateHCID 178420554HCID 178420554, compound

Product 1

HCID 8666125910-[5-Fluoro-2-(acetoxymethyl)-3-(1-methyl-5-{[6-(oxetan-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

Sources & evidence

ORD record
ord-bdf1b4b8d6a5468a8d9c61a39842133e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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