2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione

C22H21FN4O5 — CID 155319327

IUPAC2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1N[C@@H]2CN(c3ccc(NCC(O)CN4C(=O)c5ccccc5C4=O)cc3F)C[C@@H]2O1
InChIInChI=1S/C22H21FN4O5/c23-16-7-12(5-6-18(16)26-10-17-19(11-26)32-22(31)25-17)24-8-13(28)9-27-20(29)14-3-1-2-4-15(14)21(27)30/h1-7,13,17,19,24,28H,8-11H2,(H,25,31)/t13?,17-,19+/m1/s1
InChIKeyOLSWCPBMHCTOBQ-XGENFCTJSA-N
MW440.43 g/mol
LogP1.19
Rot. Bonds6

About 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione

2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 155319327) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID155319327
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1N[C@@H]2CN(c3ccc(NCC(O)CN4C(=O)c5ccccc5C4=O)cc3F)C[C@@H]2O1
InChIInChI=1S/C22H21FN4O5/c23-16-7-12(5-6-18(16)26-10-17-19(11-26)32-22(31)25-17)24-8-13(28)9-27-20(29)14-3-1-2-4-15(14)21(27)30/h1-7,13,17,19,24,28H,8-11H2,(H,25,31)/t13?,17-,19+/m1/s1
InChIKeyOLSWCPBMHCTOBQ-XGENFCTJSA-N
XLogP1.19
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(2R)-3-(4-fluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 177164418
2-[(2R)-3-[4-(1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione
CID 155319515
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
N-[[(5S)-3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluorophenyl]-2-hydroxy-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155327141
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 15944902
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
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
3-[3-fluoro-4-(4-methylpiperidin-1-yl)anilino]propane-1,2-diol
CID 168597205
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(2R)-1-chloro-3-(3-fluoro-4-morpholin-4-ylanilino)propan-2-ol;(5R)-5-(chloromethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;3-fluoro-4-morpholin-4-ylaniline;(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one;2-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione;methane
CID 159402639
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
(3aR,6aS)-5-(4-amino-2,6-difluorophenyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 155327134
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione (CID 155319327) is 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione is O=C1N[C@@H]2CN(c3ccc(NCC(O)CN4C(=O)c5ccccc5C4=O)cc3F)C[C@@H]2O1.
What is the InChIKey of 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is OLSWCPBMHCTOBQ-XGENFCTJSA-N. The full InChI is InChI=1S/C22H21FN4O5/c23-16-7-12(5-6-18(16)26-10-17-19(11-26)32-22(31)25-17)24-8-13(28)9-27-20(29)14-3-1-2-4-15(14)21(27)30/h1-7,13,17,19,24,28H,8-11H2,(H,25,31)/t13?,17-,19+/m1/s1.
What are the key properties of 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione?
2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 440.43 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 155319327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).