Acetonitrile → (2,2-Difluoro-9-(3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)(5-methylthiophen-2-yl)methanone

HRID 99390Notes

Reaction equation

HRID 99390 reaction equation
[Br:1][CH2:2][c:3]1[cH:4][c:5]([CH2:9][CH2:10][OH:11])[cH:6][cH:7][cH:8]1.[CH3:40][CH2:41][N:42]([CH2:43][CH3:44])[CH2:45][CH3:46].[CH3:47][C:48]#[N:49].[F:12][C:13]([F:14])([F:15])[C:16]([OH:17])=[O:18].[F:19][C:20]1([F:39])[O:21][C:22]2([CH2:23][N:24]([C:26](=[O:27])[c:28]3[s:29][c:30]([CH3:33])[cH:31][cH:32]3)[CH2:25]1)[CH2:34][CH2:35][NH:36][CH2:37][CH2:38]2>>[CH2:2]([c:3]1[cH:4][c:5]([CH2:9][CH2:10][OH:11])[cH:6][cH:7][cH:8]1)[N:36]1[CH2:35][CH2:34][C:22]2([O:21][C:20]([F:19])([F:39])[CH2:25][N:24]([C:26](=[O:27])[c:28]3[s:29][c:30]([CH3:33])[cH:31][cH:32]3)[CH2:23]2)[CH2:38][CH2:37]1

Participants

6

Reactant 5

HCID 6342AcetonitrileHCID 6422Trifluoroacetic acidHCID 8471TriethylamineHCID 18999576Benzeneethanol, 3-(bromomethyl)-HCID 57988953(2,2-Difluoro-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(5-methylthiophen-2-yl)methanone

Product 1

HCID 57989272(2,2-Difluoro-9-(3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)(5-methylthiophen-2-yl)methanone

Sources & evidence

ORD record
ord-ad330745b5b242d39456ef4db6465146
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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