3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H21FN2O4 — CID 165166612

IUPAC3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(C#CCCCCCO)ccc(F)c3C2=O)C(=O)N1
InChIInChI=1S/C20H21FN2O4/c21-15-8-7-13(6-4-2-1-3-5-11-24)14-12-23(20(27)18(14)15)16-9-10-17(25)22-19(16)26/h7-8,16,24H,1-3,5,9-12H2,(H,22,25,26)
InChIKeyMFIUMIRKZLDCIA-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.49
Rot. Bonds5

About 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165166612) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165166612
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(C#CCCCCCO)ccc(F)c3C2=O)C(=O)N1
InChIInChI=1S/C20H21FN2O4/c21-15-8-7-13(6-4-2-1-3-5-11-24)14-12-23(20(27)18(14)15)16-9-10-17(25)22-19(16)26/h7-8,16,24H,1-3,5,9-12H2,(H,22,25,26)
InChIKeyMFIUMIRKZLDCIA-UHFFFAOYSA-N
XLogP1.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-(4-fluoro-7-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342570
tert-butyl N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-N-(6-hydroxyhexyl)carbamate
CID 168832777
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166593189
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
3-[3-oxo-7-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175977009
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165166612) is 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(C#CCCCCCO)ccc(F)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MFIUMIRKZLDCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c21-15-8-7-13(6-4-2-1-3-5-11-24)14-12-23(20(27)18(14)15)16-9-10-17(25)22-19(16)26/h7-8,16,24H,1-3,5,9-12H2,(H,22,25,26).
What are the key properties of 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 372.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-7-(7-hydroxyhept-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165166612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).