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

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Launch Full Analysis

Related Compounds

4-[(1-oxo-3H-2-benzofuran-5-yl)oxy]piperidine-1-carboxylic acid
CID 89445047
4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629053
N-(4-cyano-2,5-difluorophenyl)-1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidine-4-carboxamide
CID 118050164
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864
2-fluoro-3-methyl-4-[2-oxo-2-[1-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]ethyl]benzonitrile
CID 71516755
3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 157440042
3-(3-fluoro-4-methoxyphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 51324275
2-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 163390542
(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
CID 162438921
2-fluoro-4-(2-morpholin-4-yl-2-oxoethoxy)benzonitrile
CID 78952730
3-(4-methoxyphenyl)-1-(4-pyrimidin-2-yloxypiperidin-1-yl)propan-1-one
CID 90558759
5-[2-oxo-2-[4-[(E)-2-(1-oxo-3H-2-benzofuran-5-yl)ethenyl]piperidin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 71516843

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).