Acetate → 1-(2-{4-[2-(3,4-Difluoro-phenyl)-6-methoxy-naphthalen-1-yloxy]-phenoxy}-ethyl)-azepane

HRID 1143675Notes

Reaction equation

HRID 1143675 reaction equation
[C:70]([O-:71])(=[O:72])[CH3:73].[C:75]([O-:76])(=[O:77])[CH3:78].[CH3:79][C:80]#[N:81].[CH:1]1([P:2]([CH:3]2[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]2)[CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1.[Cs+:58].[F-:57].[F:59][c:60]1[cH:61][c:62]([B:67]([OH:68])[OH:69])[cH:63][cH:64][c:65]1[F:66].[N:20]1([CH2:27][CH2:28][O:29][c:30]2[cH:31][cH:32][c:33]([O:34][c:35]3[c:36]([O:47][S:48]([C:49]([F:50])([F:51])[F:52])(=[O:53])=[O:54])[cH:37][cH:38][c:39]4[cH:40][c:41]([O:45][CH3:46])[cH:42][cH:43][c:44]34)[cH:55][cH:56]2)[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]1.[Pd+2:74]>>[N:20]1([CH2:27][CH2:28][O:29][c:30]2[cH:31][cH:32][c:33]([O:34][c:35]3[c:36](-[c:62]4[cH:61][c:60]([F:59])[c:65]([F:66])[cH:64][cH:63]4)[cH:37][cH:38][c:39]4[cH:40][c:41]([O:45][CH3:46])[cH:42][cH:43][c:44]34)[cH:55][cH:56]2)[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 6342AcetonitrileHCID 28179Fluoride IonHCID 75806TricyclohexylphosphineHCID 104967Cesium cationHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27343373,4-Difluorobenzeneboronic acidHCID 57552539Trifluoromethanesulfonic acid 1-[4-(2-azepan-1-yl-ethoxy)-phenoxy]-6-methoxy-naphthalen-2-yl ester

Product 1

HCID 111796201-(2-{4-[2-(3,4-Difluoro-phenyl)-6-methoxy-naphthalen-1-yloxy]-phenoxy}-ethyl)-azepane

Sources & evidence

ORD record
ord-708a070139b6481093f3adbe6b2c0a11
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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