2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione

C22H24FN3O5 — CID 167925993

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(F)c(N4CCC5C(O)CCCC5C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H24FN3O5/c23-14-5-4-13-18(19(14)25-9-8-12-11(10-25)2-1-3-16(12)27)22(31)26(21(13)30)15-6-7-17(28)24-20(15)29/h4-5,11-12,15-16,27H,1-3,6-10H2,(H,24,28,29)
InChIKeyRDGGDRCGUCFEFA-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.21
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione (PubChem CID 167925993) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione
PubChem CID167925993
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(F)c(N4CCC5C(O)CCCC5C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H24FN3O5/c23-14-5-4-13-18(19(14)25-9-8-12-11(10-25)2-1-3-16(12)27)22(31)26(21(13)30)15-6-7-17(28)24-20(15)29/h4-5,11-12,15-16,27H,1-3,6-10H2,(H,24,28,29)
InChIKeyRDGGDRCGUCFEFA-UHFFFAOYSA-N
XLogP1.21
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]isoindole-1,3-dione
CID 167913713
4-(aminomethyl)-2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione
CID 168872411
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 167926464
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-5-(1-hydroxycyclohexyl)isoindole-1,3-dione
CID 175628192
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-7-methylisoindole-1,3-dione
CID 131999738
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 155218611
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione (CID 167925993) is 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(F)c(N4CCC5C(O)CCCC5C4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione?
The InChIKey is RDGGDRCGUCFEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5/c23-14-5-4-13-18(19(14)25-9-8-12-11(10-25)2-1-3-16(12)27)22(31)26(21(13)30)15-6-7-17(28)24-20(15)29/h4-5,11-12,15-16,27H,1-3,6-10H2,(H,24,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione has a molecular weight of 429.45 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-fluoro-4-(5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 167925993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).