Bicarbonate Ion → 2-hydroxy-1-(4-(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)piperidin-1-yl)-2-methylpropan-1-one

HRID 1553040Notes

Reaction equation

HRID 1553040 reaction equation
[C:73](=[O:74])([OH:75])[O-:76].[CH3:43][CH2:44][N:45]=[C:46]=[N:47][CH2:48][CH2:49][CH2:50][N:51]([CH3:52])[CH3:53].[CH:64]([N:65]([CH2:66][CH3:67])[CH:68]([CH3:69])[CH3:70])([CH3:71])[CH3:72].[CH:8]([CH3:9])([CH3:10])[n:11]1[n:12][cH:13][n:14][c:15]1-[c:16]1[cH:17][n:18]2[c:24]([n:25]1)-[c:23]1[c:22]([cH:29][c:28]([CH:30]3[CH2:31][CH2:32][NH:33][CH2:34][CH2:35]3)[cH:27][cH:26]1)[O:21][CH2:20][CH2:19]2.[F:1][C:2]([F:3])([F:4])[C:5]([OH:6])=[O:7].[Na+:77].[OH:36][C:37]([C:38](=[O:39])[OH:40])([CH3:41])[CH3:42].[OH:54][n:55]1[c:56]2[c:57]([cH:58][cH:59][cH:60][cH:61]2)[n:62][n:63]1>>[CH:8]([CH3:9])([CH3:10])[n:11]1[n:12][cH:13][n:14][c:15]1-[c:16]1[cH:17][n:18]2[c:24]([n:25]1)-[c:23]1[c:22]([cH:29][c:28]([CH:30]3[CH2:31][CH2:32][N:33]([C:38]([C:37]([OH:36])([CH3:41])[CH3:42])=[O:39])[CH2:34][CH2:35]3)[cH:27][cH:26]1)[O:21][CH2:20][CH2:19]2

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6422Trifluoroacetic acidHCID 116712-Hydroxyisobutyric acidHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 582045509-Piperidin-4-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

Product 1

HCID 582044852-hydroxy-1-(4-(2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)piperidin-1-yl)-2-methylpropan-1-one

Sources & evidence

ORD record
ord-4ca74d9891ee4e6e89769d52ac115520
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…