Acetate → 3-(4,4-dimethyl-8-methoxy-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile

HRID 678422Notes

Reaction equation

HRID 678422 reaction equation
[Br:1][c:2]1[cH:3][c:4]([O:15][CH3:16])[c:5]2[c:6]([cH:14]1)[C:7]([CH3:12])([CH3:13])[O:8][C:9](=[O:11])[NH:10]2.[Br:22][c:23]1[cH:24][c:25]([C:26]#[N:27])[cH:28][c:29]([F:31])[cH:30]1.[CH3:18][C:19](=[O:20])[O-:21].[CH3:44][CH2:45][O:46][C:47](=[O:48])[CH3:49].[K+:17].[Na+:32].[Na+:33].[O-:34][C:35](=[O:36])[O-:37].[O:38]=[CH:39][N:40]([CH3:41])[CH3:42].[OH2:43]>>[c:2]1(-[c:23]2[cH:24][c:25]([C:26]#[N:27])[cH:28][c:29]([F:31])[cH:30]2)[cH:3][c:4]([O:15][CH3:16])[c:5]2[c:6]([cH:14]1)[C:7]([CH3:12])([CH3:13])[O:8][C:9](=[O:11])[NH:10]2

Participants

10

Reactant 9

HCID 175AcetateHCID 813Potassium CationHCID 923Sodium ion2×HCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 27833303-Bromo-5-fluorobenzonitrileHCID 235096426-bromo-8-methoxy-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one

Product 1

HCID 235096143-(4,4-dimethyl-8-methoxy-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-5-fluorobenzonitrile

Sources & evidence

ORD record
ord-3f74755bee6147fdbc86caaf7369d501
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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