Water → HCID 178492670, compound

HRID 2344434Notes

Reaction equation

HRID 2344434 reaction equation
[CH3:54][CH:55]([CH3:56])[CH2:57][CH:58]([OH:59])[CH3:60].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:13]([n:14]1)[N:12]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:11][C:8]1([C:7](=[O:21])[N:6]2[CH3:22])[CH2:9][CH2:10]1.[NH2:23][c:24]1[cH:25][c:26]([F:41])[c:27]([C:28](=[O:29])[NH:30][CH:31]2[CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]2)[cH:37][c:38]1[O:39][CH3:40].[OH2:42].[c:43]1([CH3:44])[cH:45][cH:46][c:47]([S:48]([OH:49])(=[O:50])=[O:51])[cH:52][cH:53]1>>[c:2]1([NH:23][c:24]2[cH:25][c:26]([F:41])[c:27]([C:28](=[O:29])[NH:30][CH:31]3[CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]3)[cH:37][c:38]2[O:39][CH3:40])[n:3][cH:4][c:5]2[c:13]([n:14]1)[N:12]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:11][C:8]1([C:7](=[O:21])[N:6]2[CH3:22])[CH2:9][CH2:10]1

Participants

6

Reactant 5

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 79104-Methyl-2-PentanolHCID 579698842'-chloro-9'-cyclohexyl-5'-methyl-8',9'-dihydrospiro[cyclopropane-1,7'-pyrimido[5,4-b][1,4]diazepin]-6'(5'H)-oneHCID 68848245HCID 68848245, compound

Product 1

HCID 178492670HCID 178492670, compound

Sources & evidence

ORD record
ord-d1058f31130744c6b425d3585df15914
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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