3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile

C22H20FN3O2 — CID 166265313

IUPAC3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(Cc3c[nH]c(=O)c4ccccc34)CC2)c(F)c1
InChIInChI=1S/C22H20FN3O2/c23-20-11-15(12-24)5-6-21(20)28-17-7-9-26(10-8-17)14-16-13-25-22(27)19-4-2-1-3-18(16)19/h1-6,11,13,17H,7-10,14H2,(H,25,27)
InChIKeyAOWFUFZHDHMICA-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.58
Rot. Bonds4

About 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile

3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 166265313) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile
PubChem CID166265313
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(Cc3c[nH]c(=O)c4ccccc34)CC2)c(F)c1
InChIInChI=1S/C22H20FN3O2/c23-20-11-15(12-24)5-6-21(20)28-17-7-9-26(10-8-17)14-16-13-25-22(27)19-4-2-1-3-18(16)19/h1-6,11,13,17H,7-10,14H2,(H,25,27)
InChIKeyAOWFUFZHDHMICA-UHFFFAOYSA-N
XLogP3.58
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile (CID 166265313) is 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CCN(Cc3c[nH]c(=O)c4ccccc34)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is AOWFUFZHDHMICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c23-20-11-15(12-24)5-6-21(20)28-17-7-9-26(10-8-17)14-16-13-25-22(27)19-4-2-1-3-18(16)19/h1-6,11,13,17H,7-10,14H2,(H,25,27).
What are the key properties of 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile?
3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 377.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 166265313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).