2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride

C32H31FN4O8 — CID 161499223

IUPAC2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride
SMILESF.O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1.O=C1c2ccccc2C(=O)N1C[C@H]1CO1
InChIInChI=1S/C21H21N3O5.C11H9NO3.FH/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;/h1-8,16,22,25H,9-13H2;1-4,7H,5-6H2;1H/t16-;7-;/m10./s1
InChIKeyWGPRDZVPFPZAIP-GMHCXTHMSA-N
MW618.62 g/mol
LogP1.95
Rot. Bonds8

About 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride

2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride (PubChem CID 161499223) has the molecular formula C32H31FN4O8 and a molecular weight of 618.62 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride
PubChem CID161499223
Molecular FormulaC32H31FN4O8
Molecular Weight618.62 g/mol
Exact Mass618.21
IUPAC Name2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride
SMILESF.O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1.O=C1c2ccccc2C(=O)N1C[C@H]1CO1
InChIInChI=1S/C21H21N3O5.C11H9NO3.FH/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;/h1-8,16,22,25H,9-13H2;1-4,7H,5-6H2;1H/t16-;7-;/m10./s1
InChIKeyWGPRDZVPFPZAIP-GMHCXTHMSA-N
XLogP1.95
TPSA149.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.62
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride with MolForge

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Related Compounds

2-[(2S)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 162184019
4-[4-[[(2S)-2-hydroxybutyl]amino]phenyl]morpholin-3-one
CID 59515485
4-[4-[(3-amino-2-hydroxypropyl)amino]phenyl]morpholin-3-one;hydrochloride
CID 70873276
[1-(1,3-dioxoisoindol-2-yl)-3-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] imidazole-1-carboxylate
CID 175678833
2-[2-hydroxy-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl]isoindole-1,3-dione
CID 174863982
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;4-(4-aminophenyl)morpholin-3-one;5-chloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chlorothiophene-2-carbonyl chloride;diiodomethane;2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;iodoform;iodomethane;methanamine;methane;molecular iodine;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;2-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;triiodovanadium
CID 158809293
4-[4-[(2-hydroxy-3-phenylmethoxypropyl)amino]phenyl]morpholin-3-one
CID 123840212
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
4-[4-[[(2S)-4-(4-aminophenyl)-2-hydroxy-4,4-diphenylbutyl]amino]phenyl]morpholin-3-one
CID 123546223
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 15944902
2-[(2R)-3-(4-fluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 177164418
4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride?
The IUPAC name of 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride (CID 161499223) is 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride.
What is the SMILES notation for 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride?
The canonical SMILES for 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride is F.O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1.O=C1c2ccccc2C(=O)N1C[C@H]1CO1.
What is the InChIKey of 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride?
The InChIKey is WGPRDZVPFPZAIP-GMHCXTHMSA-N. The full InChI is InChI=1S/C21H21N3O5.C11H9NO3.FH/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26;13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7;/h1-8,16,22,25H,9-13H2;1-4,7H,5-6H2;1H/t16-;7-;/m10./s1.
What are the key properties of 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride?
2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride has a molecular weight of 618.62 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]isoindole-1,3-dione;2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione;hydrofluoride is sourced from PubChem (CID 161499223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).