3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C26H30FN3O2S — CID 167062990

IUPAC3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(SCc4ccc(CN5CCCCC5)cc4F)c3C2)C(=O)N1
InChIInChI=1S/C26H30FN3O2S/c27-22-13-18(14-29-11-2-1-3-12-29)7-8-20(22)17-33-24-6-4-5-19-15-30(16-21(19)24)23-9-10-25(31)28-26(23)32/h4-8,13,23H,1-3,9-12,14-17H2,(H,28,31,32)
InChIKeyVBTKWXBOYQWNCC-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.22
Rot. Bonds6

About 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 167062990) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID167062990
Molecular FormulaC26H30FN3O2S
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC Name3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(SCc4ccc(CN5CCCCC5)cc4F)c3C2)C(=O)N1
InChIInChI=1S/C26H30FN3O2S/c27-22-13-18(14-29-11-2-1-3-12-29)7-8-20(22)17-33-24-6-4-5-19-15-30(16-21(19)24)23-9-10-25(31)28-26(23)32/h4-8,13,23H,1-3,9-12,14-17H2,(H,28,31,32)
InChIKeyVBTKWXBOYQWNCC-UHFFFAOYSA-N
XLogP4.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921069
3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689885
3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171064809
3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689681
(3S)-3-[7-[dideuterio-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153447448
(3R)-3-[7-[[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 130389126
3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817967
3-[5-fluoro-3-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311366
3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921433
3-[3-oxo-7-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689912
3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175906632
3-(4-propan-2-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 130335320

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 167062990) is 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(SCc4ccc(CN5CCCCC5)cc4F)c3C2)C(=O)N1.
What is the InChIKey of 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VBTKWXBOYQWNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c27-22-13-18(14-29-11-2-1-3-12-29)7-8-20(22)17-33-24-6-4-5-19-15-30(16-21(19)24)23-9-10-25(31)28-26(23)32/h4-8,13,23H,1-3,9-12,14-17H2,(H,28,31,32).
What are the key properties of 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 467.61 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167062990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).