Water → 8-Chloro-3-{3-[5-(4-fluoro-phenyl)-2,5-diaza-bicyclo[2.2.2]oct-2-yl]-propyl}-1H-quinazoline-2,4-dione

HRID 1540798Notes

Reaction equation

HRID 1540798 reaction equation
[C:50]([N:51]([CH3:52])[CH3:53])(=[O:54])[CH3:55].[CH3:32][CH2:33][N:34]([CH2:35][CH3:36])[CH2:37][CH3:38].[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7](=[O:16])[n:8]3[c:13]([n:14][c:15]12)[O:12][CH2:11][CH2:10][CH2:9]3.[F:17][c:18]1[cH:19][cH:20][c:21]([N:24]2[CH:25]3[CH2:26][NH:27][CH:28]([CH2:29]2)[CH2:30][CH2:31]3)[cH:22][cH:23]1.[OH2:56].[c:39]1([CH3:40])[cH:41][cH:42][c:43]([S:44]([OH:45])(=[O:46])=[O:47])[cH:48][cH:49]1>>[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7](=[O:16])[n:8]([CH2:9][CH2:10][CH2:11][N:27]3[CH2:26][CH:25]4[N:24]([c:21]5[cH:20][cH:19][c:18]([F:17])[cH:23][cH:22]5)[CH2:29][CH:28]3[CH2:30][CH2:31]4)[c:13](=[O:12])[nH:14][c:15]12

Participants

7

Reactant 6

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 8471TriethylamineHCID 31374DimethylacetamideHCID 114590268-chloro-3,4-dihydro-2H-1-oxa-4a,9-diaza-anthracen-10-oneHCID 120525482-(4-Fluorophenyl)-2,5-diazabicyclo[2.2.2]octane

Product 1

HCID 101143138-Chloro-3-{3-[5-(4-fluoro-phenyl)-2,5-diaza-bicyclo[2.2.2]oct-2-yl]-propyl}-1H-quinazoline-2,4-dione

Sources & evidence

ORD record
ord-9c54666538c74cb191cf244f64782cd9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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