3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile

C27H25FN4O2 — CID 153367665

IUPAC3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CNC5=O)cc3)CC2)c(F)c1
InChIInChI=1S/C27H25FN4O2/c28-24-14-21(15-29)8-9-25(24)32-12-10-31(11-13-32)17-19-4-6-20(7-5-19)18-34-26-3-1-2-22-23(26)16-30-27(22)33/h1-9,14H,10-13,16-18H2,(H,30,33)
InChIKeyDOAYHUOSFVSDHR-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.84
Rot. Bonds6

About 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 153367665) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile
PubChem CID153367665
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CNC5=O)cc3)CC2)c(F)c1
InChIInChI=1S/C27H25FN4O2/c28-24-14-21(15-29)8-9-25(24)32-12-10-31(11-13-32)17-19-4-6-20(7-5-19)18-34-26-3-1-2-22-23(26)16-30-27(22)33/h1-9,14H,10-13,16-18H2,(H,30,33)
InChIKeyDOAYHUOSFVSDHR-UHFFFAOYSA-N
XLogP3.84
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 137379043
4-[4-[[4-[[2-[(1R)-2,6-dioxocyclooctyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 153367662
(4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid;2,3-dihydroxybutanedioic acid
CID 137379050
4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one
CID 166684605
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;4-[4-[[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 160538843
4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
CID 162680282
4-[3-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylazetidin-1-yl]-3-fluorobenzonitrile
CID 162680276
3-fluoro-4-[4-[2-[4-[[2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]propan-2-yl]piperazin-1-yl]benzonitrile
CID 170194171
(1-benzylpiperidin-4-yl) 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 166704412
3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 75496916
4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
CID 168858817
methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
CID 56800733

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile (CID 153367665) is 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CNC5=O)cc3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is DOAYHUOSFVSDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c28-24-14-21(15-29)8-9-25(24)32-12-10-31(11-13-32)17-19-4-6-20(7-5-19)18-34-26-3-1-2-22-23(26)16-30-27(22)33/h1-9,14H,10-13,16-18H2,(H,30,33).
What are the key properties of 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 456.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[[4-[(1-oxo-2,3-dihydroisoindol-4-yl)oxymethyl]phenyl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 153367665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).