Acetate → {2-[2-(2,4-Difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulen-9-yl}-phenethyl-amine

HRID 150897Notes

Reaction equation

HRID 150897 reaction equation
[CH2:29]([CH2:30][c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[NH2:37].[CH2:38]([N:39]1[CH2:40][CH2:41][N:42]2[CH2:43][CH2:44][N:45]([CH2:46][CH2:47][CH2:48][CH3:49])[P:50]1[N:51]([CH2:52][CH2:53][CH2:54][CH3:55])[CH2:56][CH2:57]2)[CH2:58][CH2:59][CH3:60].[CH3:61][C:62]([CH3:63])([O-:64])[CH3:65].[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([n:28]1)-[c:7]1[s:8][c:9](-[c:15]3[n:16](-[c:20]4[c:21]([F:27])[cH:22][c:23]([F:26])[cH:24][cH:25]4)[n:17][cH:18][n:19]3)[cH:10][c:11]1[CH2:12][CH2:13][O:14]2.[O-:73][C:74]([CH3:75])=[O:76].[O-:77][C:78]([CH3:79])=[O:80].[O:66]1[CH2:67][CH2:68][O:69][CH2:70][CH2:71]1.[Pd+2:72]>>[c:2]1([NH:37][CH2:29][CH2:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:3][cH:4][c:5]2[c:6]([n:28]1)-[c:7]1[s:8][c:9](-[c:15]3[n:16](-[c:20]4[c:21]([F:27])[cH:22][c:23]([F:26])[cH:24][cH:25]4)[n:17][cH:18][n:19]3)[cH:10][c:11]1[CH2:12][CH2:13][O:14]2

Participants

8

Reactant 7

HCID 175Acetate2×HCID 1001PhenethylamineHCID 312751,4-DioxaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 45749132-Methylpropan-2-olateHCID 575886892,8,9-Tributyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecaneHCID 579003099-Chloro-2-[2-(2,4-difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

Product 1

HCID 58204130{2-[2-(2,4-Difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulen-9-yl}-phenethyl-amine

Sources & evidence

ORD record
ord-1cce1b47be60485aae9d004f8c3c6bbb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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