2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile

C23H21FN2O4 — CID 86730555

IUPAC2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC(Oc3ccc4c(c3)COC4=O)CC2)cc1F
InChIInChI=1S/C23H21FN2O4/c24-21-11-15(1-3-16(21)13-25)2-6-22(27)26-9-7-18(8-10-26)30-19-4-5-20-17(12-19)14-29-23(20)28/h1,3-5,11-12,18H,2,6-10,14H2
InChIKeyPREMFDHWYFLFSK-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.37
Rot. Bonds5

About 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile

2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile (PubChem CID 86730555) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile
PubChem CID86730555
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCC(Oc3ccc4c(c3)COC4=O)CC2)cc1F
InChIInChI=1S/C23H21FN2O4/c24-21-11-15(1-3-16(21)13-25)2-6-22(27)26-9-7-18(8-10-26)30-19-4-5-20-17(12-19)14-29-23(20)28/h1,3-5,11-12,18H,2,6-10,14H2
InChIKeyPREMFDHWYFLFSK-UHFFFAOYSA-N
XLogP3.37
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile (CID 86730555) is 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CCC(Oc3ccc4c(c3)COC4=O)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile?
The InChIKey is PREMFDHWYFLFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c24-21-11-15(1-3-16(21)13-25)2-6-22(27)26-9-7-18(8-10-26)30-19-4-5-20-17(12-19)14-29-23(20)28/h1,3-5,11-12,18H,2,6-10,14H2.
What are the key properties of 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile?
2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile has a molecular weight of 408.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-oxo-3-[4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidin-1-yl]propyl]benzonitrile is sourced from PubChem (CID 86730555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).