1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione

C14H9FN2O3 — CID 176508915

IUPAC1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione
SMILESC#Cc1cc(F)c2occ(N3CCC(=O)NC3=O)c2c1
InChIInChI=1S/C14H9FN2O3/c1-2-8-5-9-11(7-20-13(9)10(15)6-8)17-4-3-12(18)16-14(17)19/h1,5-7H,3-4H2,(H,16,18,19)
InChIKeyVBDLBIBRSLGOPW-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.00
Rot. Bonds1

About 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione

1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 176508915) has the molecular formula C14H9FN2O3 and a molecular weight of 272.24 g/mol. Its IUPAC name is 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione
PubChem CID176508915
Molecular FormulaC14H9FN2O3
Molecular Weight272.24 g/mol
Exact Mass272.06
IUPAC Name1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione
SMILESC#Cc1cc(F)c2occ(N3CCC(=O)NC3=O)c2c1
InChIInChI=1S/C14H9FN2O3/c1-2-8-5-9-11(7-20-13(9)10(15)6-8)17-4-3-12(18)16-14(17)19/h1,5-7H,3-4H2,(H,16,18,19)
InChIKeyVBDLBIBRSLGOPW-UHFFFAOYSA-N
XLogP2.00
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione (CID 176508915) is 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione is C#Cc1cc(F)c2occ(N3CCC(=O)NC3=O)c2c1.
What is the InChIKey of 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione?
The InChIKey is VBDLBIBRSLGOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3/c1-2-8-5-9-11(7-20-13(9)10(15)6-8)17-4-3-12(18)16-14(17)19/h1,5-7H,3-4H2,(H,16,18,19).
What are the key properties of 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione?
1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 272.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethynyl-7-fluoro-1-benzofuran-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176508915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).