3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione

C15H10FNO3 — CID 176508906

IUPAC3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione
SMILESC#Cc1cc(F)c2occ(C3CCC(=O)NC3=O)c2c1
InChIInChI=1S/C15H10FNO3/c1-2-8-5-10-11(7-20-14(10)12(16)6-8)9-3-4-13(18)17-15(9)19/h1,5-7,9H,3-4H2,(H,17,18,19)
InChIKeySPDHKYASAVRQIA-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.07
Rot. Bonds1

About 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione

3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione (PubChem CID 176508906) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione
PubChem CID176508906
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Name3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione
SMILESC#Cc1cc(F)c2occ(C3CCC(=O)NC3=O)c2c1
InChIInChI=1S/C15H10FNO3/c1-2-8-5-10-11(7-20-14(10)12(16)6-8)9-3-4-13(18)17-15(9)19/h1,5-7,9H,3-4H2,(H,17,18,19)
InChIKeySPDHKYASAVRQIA-UHFFFAOYSA-N
XLogP2.07
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione?
The IUPAC name of 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione (CID 176508906) is 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione is C#Cc1cc(F)c2occ(C3CCC(=O)NC3=O)c2c1.
What is the InChIKey of 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione?
The InChIKey is SPDHKYASAVRQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c1-2-8-5-10-11(7-20-14(10)12(16)6-8)9-3-4-13(18)17-15(9)19/h1,5-7,9H,3-4H2,(H,17,18,19).
What are the key properties of 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione?
3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione has a molecular weight of 271.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 176508906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).