Ethanolamine → HCID 44547645, compound

HRID 672447Notes

Reaction equation

HRID 672447 reaction equation
[C:71](=[O:72])([OH:73])[O-:74].[CH3:44][N:45]([C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]1[c:51]2[c:52]([n:53][cH:54][cH:55][cH:56]2)[N+:57]([O-:58])=[N:59]1)[CH3:60].[CH3:76][N:77]([CH3:78])[CH:79]=[O:80].[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:61]([N:62]([CH:63]([CH3:64])[CH3:65])[CH2:66][CH3:67])([CH3:68])[CH3:69].[NH2:33][CH2:34][CH2:35][OH:36].[Na+:75].[OH2:70].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([O:31][CH3:32])[cH:24][c:25]([C:26](=[O:27])[NH:33][CH2:34][CH2:35][OH:36])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1

Participants

10

Reactant 9

HCID 700EthanolamineHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 252529054-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b][1,4]diazepin-2-ylamino)-3-methoxybenzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 44547645HCID 44547645, compound

Sources & evidence

ORD record
ord-448a5e3796d64af08f221b3e8ed35b8e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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