3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H28FN3O3S — CID 171064809

IUPAC3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(F)c3SCc3ccc(CN4CCCCC4)cc3)C2=O)C(=O)N1
InChIInChI=1S/C26H28FN3O3S/c27-21-9-8-19-20(15-30(26(19)33)22-10-11-23(31)28-25(22)32)24(21)34-16-18-6-4-17(5-7-18)14-29-12-2-1-3-13-29/h4-9,22H,1-3,10-16H2,(H,28,31,32)
InChIKeyLSFCNTDGLNLYHX-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.86
Rot. Bonds6

About 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171064809) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171064809
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(F)c3SCc3ccc(CN4CCCCC4)cc3)C2=O)C(=O)N1
InChIInChI=1S/C26H28FN3O3S/c27-21-9-8-19-20(15-30(26(19)33)22-10-11-23(31)28-25(22)32)24(21)34-16-18-6-4-17(5-7-18)14-29-12-2-1-3-13-29/h4-9,22H,1-3,10-16H2,(H,28,31,32)
InChIKeyLSFCNTDGLNLYHX-UHFFFAOYSA-N
XLogP3.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.86
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-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310335
3-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334359
3-[7-(7-fluoro-1H-indol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423081
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784273
3-[4-[[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 167062990
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293520
3-[5-fluoro-6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310239
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171064809) is 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(F)c3SCc3ccc(CN4CCCCC4)cc3)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LSFCNTDGLNLYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c27-21-9-8-19-20(15-30(26(19)33)22-10-11-23(31)28-25(22)32)24(21)34-16-18-6-4-17(5-7-18)14-29-12-2-1-3-13-29/h4-9,22H,1-3,10-16H2,(H,28,31,32).
What are the key properties of 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 481.59 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171064809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).