4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C22H24F2N2O2 — CID 21078228

IUPAC4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2cccc(F)c2CN1CC1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24F2N2O2/c23-17-4-6-18(7-5-17)28-13-12-25-10-8-16(9-11-25)14-26-15-20-19(22(26)27)2-1-3-21(20)24/h1-7,16H,8-15H2
InChIKeyYQEBRTORGXENSF-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.71
Rot. Bonds6

About 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078228) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078228
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2cccc(F)c2CN1CC1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24F2N2O2/c23-17-4-6-18(7-5-17)28-13-12-25-10-8-16(9-11-25)14-26-15-20-19(22(26)27)2-1-3-21(20)24/h1-7,16H,8-15H2
InChIKeyYQEBRTORGXENSF-UHFFFAOYSA-N
XLogP3.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078228) is 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C1c2cccc(F)c2CN1CC1CCN(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is YQEBRTORGXENSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c23-17-4-6-18(7-5-17)28-13-12-25-10-8-16(9-11-25)14-26-15-20-19(22(26)27)2-1-3-21(20)24/h1-7,16H,8-15H2.
What are the key properties of 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 386.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).