2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile

C23H24FN3O2 — CID 21078257

IUPAC2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(C(CCOc1ccc(F)cc1)C1CCNCC1)C2=O
InChIInChI=1S/C23H24FN3O2/c24-19-2-4-20(5-3-19)29-12-9-22(17-7-10-26-11-8-17)27-15-18-13-16(14-25)1-6-21(18)23(27)28/h1-6,13,17,22,26H,7-12,15H2
InChIKeyGSAKYFZQLFYITG-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.49
Rot. Bonds6

About 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile

2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile (PubChem CID 21078257) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile
PubChem CID21078257
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(C(CCOc1ccc(F)cc1)C1CCNCC1)C2=O
InChIInChI=1S/C23H24FN3O2/c24-19-2-4-20(5-3-19)29-12-9-22(17-7-10-26-11-8-17)27-15-18-13-16(14-25)1-6-21(18)23(27)28/h1-6,13,17,22,26H,7-12,15H2
InChIKeyGSAKYFZQLFYITG-UHFFFAOYSA-N
XLogP3.49
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-oxo-2-sulfanyl-3H-isoindole-5-carbonitrile
CID 134582742
4-[2-[[1-(4-fluorophenyl)-2-oxo-4-pyridinyl]oxy]ethoxy]benzonitrile
CID 140839140
2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonitrile
CID 159442512
4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 67132038
2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile
CID 154957532
2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonitrile
CID 163362453
4-(piperidin-4-ylmethoxy)benzonitrile
CID 10560682
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
CID 69037843
(3R)-3-[6-[2-[3-(4-fluorophenyl)azetidin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468961
butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
CID 152590410
3-oxo-2-[(1R)-1-phenylethyl]-1H-isoindole-5-carbonitrile
CID 134537684
4-[2-(4-fluoroanilino)ethoxy]benzonitrile
CID 134030965

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile?
The IUPAC name of 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile (CID 21078257) is 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile?
The canonical SMILES for 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile is N#Cc1ccc2c(c1)CN(C(CCOc1ccc(F)cc1)C1CCNCC1)C2=O.
What is the InChIKey of 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile?
The InChIKey is GSAKYFZQLFYITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-19-2-4-20(5-3-19)29-12-9-22(17-7-10-26-11-8-17)27-15-18-13-16(14-25)1-6-21(18)23(27)28/h1-6,13,17,22,26H,7-12,15H2.
What are the key properties of 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile?
2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile has a molecular weight of 393.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)-1-piperidin-4-ylpropyl]-1-oxo-3H-isoindole-5-carbonitrile is sourced from PubChem (CID 21078257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).