Ammonium → 2-[4-[N-acetyl-N-(3-phthalimidopropyl)amino]-3-fluorophenyl]-6,8-difluoro-5-hexylamino-4H-1-benzopyran-4-one

HRID 100041

Reaction equation

HRID 100041 reaction equation
[C:1]([CH3:2])(=[O:3])[N:4]([CH2:5][CH2:6][CH2:7][N:8]1[C:9](=[O:18])[c:10]2[c:11]([cH:14][cH:15][cH:16][cH:17]2)[C:12]1=[O:13])[c:19]1[c:20]([F:39])[cH:21][c:22](-[c:25]2[o:26][c:27]3[c:28]([c:29](=[O:31])[cH:30]2)[c:32]([NH2:38])[c:33]([F:37])[cH:34][c:35]3[F:36])[cH:23][cH:24]1.[CH3:51][N:52]([CH3:53])[CH:54]=[O:55].[Cl-:49].[H-:47].[I:40][CH2:41][CH2:42][CH2:43][CH2:44][CH2:45][CH3:46].[NH4+:50].[Na+:48]>>[C:1]([CH3:2])(=[O:3])[N:4]([CH2:5][CH2:6][CH2:7][N:8]1[C:9](=[O:18])[c:10]2[c:11]([cH:14][cH:15][cH:16][cH:17]2)[C:12]1=[O:13])[c:19]1[c:20]([F:39])[cH:21][c:22](-[c:25]2[o:26][c:27]3[c:28]([c:29](=[O:31])[cH:30]2)[c:32]([NH:38][CH2:41][CH2:42][CH2:43][CH2:44][CH2:45][CH3:46])[c:33]([F:37])[cH:34][c:35]3[F:36])[cH:23][cH:24]1

Participants

8

Reactant 7

HCID 223AmmoniumHCID 312ChlorideHCID 923Sodium ionHCID 6228DimethylformamideHCID 125271-IodohexaneHCID 166653HydrideHCID 153469942-[4-[N-Acetyl-N-(3-phthalimidopropyl)amino]-3-fluorophenyl]-5-amino-6,8-difluoro-4H-1-benzopyran-4-one

Product 1

HCID 194348532-[4-[N-acetyl-N-(3-phthalimidopropyl)amino]-3-fluorophenyl]-6,8-difluoro-5-hexylamino-4H-1-benzopyran-4-one

Sources & evidence

ORD record
ord-9aa471f9d3264c51880d48a55eccabf6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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