2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione

C21H24FN3O5 — CID 170000243

IUPAC2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione
SMILESCC(=O)CCCCCCNc1cc(F)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H24FN3O5/c1-12(26)6-4-2-3-5-9-23-15-11-13(22)10-14-18(15)21(30)25(20(14)29)16-7-8-17(27)24-19(16)28/h10-11,16,23H,2-9H2,1H3,(H,24,27,28)
InChIKeyFJHFACDICASVGA-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.18
Rot. Bonds9

About 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione (PubChem CID 170000243) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione
PubChem CID170000243
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione
SMILESCC(=O)CCCCCCNc1cc(F)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H24FN3O5/c1-12(26)6-4-2-3-5-9-23-15-11-13(22)10-14-18(15)21(30)25(20(14)29)16-7-8-17(27)24-19(16)28/h10-11,16,23H,2-9H2,1H3,(H,24,27,28)
InChIKeyFJHFACDICASVGA-UHFFFAOYSA-N
XLogP2.18
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate
CID 175547456
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-methylisoindole-1,3-dione
CID 131999739
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl carbamate
CID 175555620
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3,4,5-trimethylphenyl)methyl]undecanamide
CID 167088482
2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione
CID 166426985
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione (CID 170000243) is 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione is CC(=O)CCCCCCNc1cc(F)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione?
The InChIKey is FJHFACDICASVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-12(26)6-4-2-3-5-9-23-15-11-13(22)10-14-18(15)21(30)25(20(14)29)16-7-8-17(27)24-19(16)28/h10-11,16,23H,2-9H2,1H3,(H,24,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione has a molecular weight of 417.44 g/mol, XLogP of 2.18, 9 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)-6-fluoro-4-(7-oxooctylamino)isoindole-1,3-dione is sourced from PubChem (CID 170000243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).