Acetic Acid → (4-{3-[4-(3,3-dimethyl-butyl)-piperazin-1-yl]-propoxy}-3-fluorophenyl)-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulen-9-yl)-methanone

HRID 1130187Notes

Reaction equation

HRID 1130187 reaction equation
[C:51]([BH3-:52])#[N:53].[C:55]([OH:56])(=[O:57])[CH3:58].[CH3:1][C:2]([CH2:3][CH:4]=[O:5])([CH3:6])[CH3:7].[CH3:59][OH:60].[CH3:8][CH2:9][N:10]([CH2:11][CH3:12])[CH2:13][CH3:14].[ClH:15].[ClH:16].[F:17][c:18]1[cH:19][c:20]([C:34](=[O:35])[N:36]2[c:37]3[c:38]([cH:47][cH:48][cH:49][cH:50]3)[NH:39][c:40]3[n:41]([CH3:46])[n:42][cH:43][c:44]3[CH2:45]2)[cH:21][cH:22][c:23]1[O:24][CH2:25][CH2:26][CH2:27][N:28]1[CH2:29][CH2:30][NH:31][CH2:32][CH2:33]1.[Na+:54]>>[CH3:1][C:2]([CH2:3][CH2:4][N:31]1[CH2:30][CH2:29][N:28]([CH2:27][CH2:26][CH2:25][O:24][c:23]2[c:18]([F:17])[cH:19][c:20]([C:34](=[O:35])[N:36]3[c:37]4[c:38]([cH:47][cH:48][cH:49][cH:50]4)[NH:39][c:40]4[n:41]([CH3:46])[n:42][cH:43][c:44]4[CH2:45]3)[cH:21][cH:22]2)[CH2:33][CH2:32]1)([CH3:6])[CH3:7]

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 313Hydrochloric Acid2×HCID 887MethanolHCID 923Sodium ionHCID 8471TriethylamineHCID 763353,3-DimethylbutanalHCID 498716Cyano-borohydrideHCID 135736024[3-Fluoro-4-(3-piperazin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone

Product 1

HCID 135414518(4-{3-[4-(3,3-dimethyl-butyl)-piperazin-1-yl]-propoxy}-3-fluorophenyl)-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulen-9-yl)-methanone

Sources & evidence

ORD record
ord-28c0f391b1974b24864b0b90ce5bf25d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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