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

C22H24BrFN2O2 — CID 21078087

IUPAC5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1CC1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24BrFN2O2/c23-18-1-6-21-17(13-18)15-26(22(21)27)14-16-7-9-25(10-8-16)11-12-28-20-4-2-19(24)3-5-20/h1-6,13,16H,7-12,14-15H2
InChIKeyKRFOSUDQWYYYOU-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.34
Rot. Bonds6

About 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078087) has the molecular formula C22H24BrFN2O2 and a molecular weight of 447.35 g/mol. Its IUPAC name is 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078087
Molecular FormulaC22H24BrFN2O2
Molecular Weight447.35 g/mol
Exact Mass446.10
IUPAC Name5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1CC1CCN(CCOc2ccc(F)cc2)CC1
InChIInChI=1S/C22H24BrFN2O2/c23-18-1-6-21-17(13-18)15-26(22(21)27)14-16-7-9-25(10-8-16)11-12-28-20-4-2-19(24)3-5-20/h1-6,13,16H,7-12,14-15H2
InChIKeyKRFOSUDQWYYYOU-UHFFFAOYSA-N
XLogP4.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078087) is 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C1c2ccc(Br)cc2CN1CC1CCN(CCOc2ccc(F)cc2)CC1.
What is the InChIKey of 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is KRFOSUDQWYYYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O2/c23-18-1-6-21-17(13-18)15-26(22(21)27)14-16-7-9-25(10-8-16)11-12-28-20-4-2-19(24)3-5-20/h1-6,13,16H,7-12,14-15H2.
What are the key properties of 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 447.35 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).