Water → 2-[2-cyano-5-(4,4-dimethyl-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1H-pyrrol-1-yl]-N-[2-(3-ethoxy-4-methoxyphenyl) ethyl]acetamide

HRID 104361Notes

Reaction equation

HRID 104361 reaction equation
[C:1](#[N:2])[c:3]1[n:4]([CH2:21][C:22](=[O:23])[OH:24])[c:5](-[c:8]2[cH:9][cH:10][c:11]3[c:12]([cH:20]2)[C:13]([CH3:18])([CH3:19])[O:14][C:15](=[O:17])[NH:16]3)[cH:6][cH:7]1.[CH2:25]([CH3:26])[O:27][c:28]1[cH:29][c:30]([CH2:36][CH2:37][NH2:38])[cH:31][cH:32][c:33]1[O:34][CH3:35].[CH3:72][N:73]([CH3:74])[CH:75]=[O:76].[CH:39]([N:40]([CH:41]([CH3:42])[CH3:43])[CH2:44][CH3:45])([CH3:46])[CH3:47].[OH2:77].[P-:48]([F:49])([F:50])([F:51])([F:52])([F:53])[F:54].[n:55]1([O:56][C:57]([N:58]([CH3:59])[CH3:60])=[N+:61]([CH3:62])[CH3:63])[c:64]2[n:65][cH:66][cH:67][cH:68][c:69]2[n:70][n:71]1>>[C:1](#[N:2])[c:3]1[n:4]([CH2:21][C:22](=[O:23])[NH:38][CH2:37][CH2:36][c:30]2[cH:29][c:28]([O:27][CH2:25][CH3:26])[c:33]([O:34][CH3:35])[cH:32][cH:31]2)[c:5](-[c:8]2[cH:9][cH:10][c:11]3[c:12]([cH:20]2)[C:13]([CH3:18])([CH3:19])[O:14][C:15](=[O:17])[NH:16]3)[cH:6][cH:7]1

Participants

8

Reactant 7

HCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 1451083-Ethoxy-4-methoxyphenethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 12044965[2-Cyano-5-(4,4-dimethyl-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1H-pyrrol-1-yl]acetic acid

Product 1

HCID 120449662-[2-cyano-5-(4,4-dimethyl-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1H-pyrrol-1-yl]-N-[2-(3-ethoxy-4-methoxyphenyl) ethyl]acetamide

Sources & evidence

ORD record
ord-39bec7a1647c45c7b96b83a81dadb3ba
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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