Bicarbonate Ion → 2-(3-((4-(Benzo[b]thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl)-2-fluorophenyl)acetaldehyde

HRID 92701Notes

Reaction equation

HRID 92701 reaction equation
[C:48](=[O:49])([OH:50])[O-:51].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[Cl:53][CH2:54][Cl:55].[Na+:46].[Na+:47].[Na+:52].[OH:34][C:35]([C:36]([F:37])([F:38])[F:39])=[O:40].[S:41]([O-:42])([O-:43])(=[O:44])=[S:45].[s:1]1[c:2]2[c:3]([cH:4][c:5]1[C:6](=[O:7])[N:8]1[CH2:9][CH2:10][O:11][C:12]3([CH2:13]1)[CH2:14][CH2:15][N:16]([CH2:19][c:20]1[c:21]([F:29])[c:22]([CH2:26][CH2:27][OH:28])[cH:23][cH:24][cH:25]1)[CH2:17][CH2:18]3)[cH:30][cH:31][cH:32][cH:33]2>>[s:1]1[c:2]2[c:3]([cH:4][c:5]1[C:6](=[O:7])[N:8]1[CH2:9][CH2:10][O:11][C:12]3([CH2:13]1)[CH2:14][CH2:15][N:16]([CH2:19][c:20]1[c:21]([F:29])[c:22]([CH2:26][CH:27]=[O:28])[cH:23][cH:24][cH:25]1)[CH2:17][CH2:18]3)[cH:30][cH:31][cH:32][cH:33]2

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 1084Thiosulfate ionHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 8857Ethyl AcetateHCID 57989186Benzo[b]thiophen-2-yl(9-(2-fluoro-3-(2-hydroxyethyl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone

Product 1

HCID 579893902-(3-((4-(Benzo[b]thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl)-2-fluorophenyl)acetaldehyde

Sources & evidence

ORD record
ord-cad4c22065c04bbf86ee90bea370632d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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