Bicarbonate Ion → 2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-N-(isoxazol-3-yl)-4,5-dihydrobenzo[b]pyrazolo[1,5-d][1,4]oxazepine-9-carboxamide

HRID 2150982Notes

Reaction equation

HRID 2150982 reaction equation
[C:45](=[O:46])([O-:47])[OH:48].[CH3:38][CH2:39][N:40]([CH2:41][CH3:42])[CH2:43][CH3:44].[CH:1]([CH3:2])([CH3:3])[n:4]1[n:5][cH:6][n:7][c:8]1-[c:9]1[cH:10][c:11]2[n:17]([n:18]1)-[c:16]1[c:15]([cH:22][cH:21][c:20]([C:23](=[O:24])[OH:25])[cH:19]1)[O:14][CH2:13][CH2:12]2.[Cl:26][C:27]([C:28]([Cl:29])=[O:30])=[O:31].[Cl:50][CH2:51][Cl:52].[NH2:32][c:33]1[n:34][o:35][cH:36][cH:37]1.[Na+:49].[O:53]=[CH:54][N:55]([CH3:56])[CH3:57]>>[CH:1]([CH3:2])([CH3:3])[n:4]1[n:5][cH:6][n:7][c:8]1-[c:9]1[cH:10][c:11]2[n:17]([n:18]1)-[c:16]1[c:15]([cH:22][cH:21][c:20]([C:23](=[O:24])[NH:32][c:33]3[n:34][o:35][cH:36][cH:37]3)[cH:19]1)[O:14][CH2:13][CH2:12]2

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 8471TriethylamineHCID 65578Oxalyl chlorideHCID 18102163-IsoxazolamineHCID 582047582-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-1,10b-diaza-benzo[e]azulene-9-carboxylic acid

Product 1

HCID 683553702-(1-isopropyl-1H-1,2,4-triazol-5-yl)-N-(isoxazol-3-yl)-4,5-dihydrobenzo[b]pyrazolo[1,5-d][1,4]oxazepine-9-carboxamide

Sources & evidence

ORD record
ord-ffd9fa14bc8a4619b7c14b4dedf425ef
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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