Potassium Cation → 2-Chloro-9-cyclopentyl-7,7-difluoro-5-(2,2,2-trifluoro-ethyl)-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

HRID 1126454Notes

Reaction equation

HRID 1126454 reaction equation
[C:21](=[O:22])([O-:23])[O-:24].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:20]1)[N:7]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH2:8][C:9]([F:13])([F:14])[C:10](=[O:12])[NH:11]2.[F:32][C:33]([CH2:34][O:35][S:36]([C:37]([F:38])([F:39])[F:40])(=[O:41])=[O:42])([F:43])[F:44].[K+:25].[K+:26].[O:27]1[CH2:28][CH2:29][CH2:30][CH2:31]1.[OH2:45]>>[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:20]1)[N:7]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH2:8][C:9]([F:13])([F:14])[C:10](=[O:12])[N:11]2[CH2:34][C:33]([F:32])([F:43])[F:44]

Participants

7

Reactant 6

HCID 813Potassium Cation2×HCID 962WaterHCID 8028TetrahydrofuranHCID 19660Carbonate IonHCID 803662,2,2-Trifluoroethyl trifluoromethanesulfonateHCID 579556112-Chloro-9-cyclopentyl-7,7-difluoro-8,9-dihydro-5H-pyrimido[4,5-B][1,4]diazepin-6(7H)-one

Product 1

HCID 866375072-Chloro-9-cyclopentyl-7,7-difluoro-5-(2,2,2-trifluoro-ethyl)-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Sources & evidence

ORD record
ord-fa0c8bebe3154b5aab15ffbbedbb2539
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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