Acetate → 4-Fluoro-2-(1-methyl-5-(6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

HRID 1571744Notes

Reaction equation

HRID 1571744 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]([CH3:21])[CH2:15][CH2:14]3)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1.[C:22]([CH3:23])(=[O:24])[O:25][CH2:26][c:27]1[c:28]([N:48]2[CH2:49][CH2:50][n:51]3[c:52]4[c:57]([cH:58][c:59]3[C:60]2=[O:61])[CH2:56][CH2:55][CH2:54][CH2:53]4)[cH:29][c:30]([F:47])[cH:31][c:32]1[N:33]1[C:34](=[O:46])[c:35]2[n:36]([c:37]3[c:42]([cH:43]2)[CH2:41][CH2:40][CH2:39][CH2:38]3)[CH2:44][CH2:45]1.[CH3:71][C:72](=[O:73])[O-:74].[CH3:76][C:77]#[N:78].[K+:67].[K+:68].[K+:69].[Na+:70].[OH2:75].[P:62]([O-:63])([O-:64])([O-:65])=[O:66]>>[c:2]1(-[c:28]2[c:27]([CH2:26][O:25][C:22]([CH3:23])=[O:24])[c:32]([N:33]3[C:34](=[O:46])[c:35]4[n:36]([c:37]5[c:42]([cH:43]4)[CH2:41][CH2:40][CH2:39][CH2:38]5)[CH2:44][CH2:45]3)[cH:31][c:30]([F:47])[cH:29]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]([CH3:21])[CH2:15][CH2:14]3)[c:5](=[O:9])[n:6]([CH3:8])[cH:7]1

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 1061PhosphateHCID 6342AcetonitrileHCID 670162655-Bromo-1-methyl-3-(6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)pyridin-2(1H)-oneHCID 670164654-fluoro-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl acetate

Product 1

HCID 670163674-Fluoro-2-(1-methyl-5-(6-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate

Sources & evidence

ORD record
ord-ed4f2e5648824b8da70da1240d2d76a8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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