Sodium ion → HCID 44548920, compound

HRID 1113441Notes

Reaction equation

HRID 1113441 reaction equation
[CH:61]([OH:62])([CH3:63])[CH3:64].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:21]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12].[Cl:65][CH2:66][Cl:67].[NH2:22][c:23]1[c:24]([O:41][CH3:42])[cH:25][c:26]([C:27](=[O:28])[NH:29][CH:30]2[CH2:31][CH2:32][N:33]([CH2:36][CH2:37][F:38])[CH2:34][CH2:35]2)[cH:39][cH:40]1.[Na+:55].[Na+:56].[O-:57][C:58](=[O:59])[O-:60].[OH2:43].[c:44]1([CH3:45])[cH:46][cH:47][c:48]([S:49]([OH:50])(=[O:51])=[O:52])[cH:53][cH:54]1>>[c:2]1([NH:22][c:23]2[c:24]([O:41][CH3:42])[cH:25][c:26]([C:27](=[O:28])[NH:29][CH:30]3[CH2:31][CH2:32][N:33]([CH2:36][CH2:37][F:38])[CH2:34][CH2:35]3)[cH:39][cH:40]2)[n:3][cH:4][c:5]2[c:6]([n:21]1)[N:7]([CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1)[CH2:8][C:9]([F:14])([F:15])[C:10](=[O:13])[N:11]2[CH3:12]

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 962WaterHCID 3776IsopropanolHCID 6101p-Toluenesulfonic acidHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 579555742-Chloro-9-cyclopentyl-7,7-difluoro-5-methyl-8,9-dihydro-5H-pyrimido[4,5-B][1,4]diazepin-6(7H)-oneHCID 580151444-amino-N-[1-(2-fluoro-ethyl)-piperidin-4-yl]-3-methoxy-benzamide

Product 1

HCID 44548920HCID 44548920, compound

Sources & evidence

ORD record
ord-26f160e1456f426a9de50cd44afc3a0f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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