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

C24H30F2N4O3 — CID 165137576

IUPAC3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(N4CCC(CC5(F)CCNCC5)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C24H30F2N4O3/c25-21-17-14-30(19-3-4-20(31)28-22(19)32)23(33)16(17)1-2-18(21)29-11-5-15(6-12-29)13-24(26)7-9-27-10-8-24/h1-2,15,19,27H,3-14H2,(H,28,31,32)
InChIKeyXOUPWSZRXBVFHG-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.28
Rot. Bonds4

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

3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165137576) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165137576
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(N4CCC(CC5(F)CCNCC5)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C24H30F2N4O3/c25-21-17-14-30(19-3-4-20(31)28-22(19)32)23(33)16(17)1-2-18(21)29-11-5-15(6-12-29)13-24(26)7-9-27-10-8-24/h1-2,15,19,27H,3-14H2,(H,28,31,32)
InChIKeyXOUPWSZRXBVFHG-UHFFFAOYSA-N
XLogP2.28
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641747
tert-butyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetate
CID 176695323
(3S)-3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841571
3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171847110
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 171641783
3-[3-oxo-7-(4-piperidin-4-ylpiperidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171491722
4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid
CID 155229383
3-[6-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171530161
benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate
CID 171530175
3-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335453

Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165137576) is 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(N4CCC(CC5(F)CCNCC5)CC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XOUPWSZRXBVFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c25-21-17-14-30(19-3-4-20(31)28-22(19)32)23(33)16(17)1-2-18(21)29-11-5-15(6-12-29)13-24(26)7-9-27-10-8-24/h1-2,15,19,27H,3-14H2,(H,28,31,32).
What are the key properties of 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 460.53 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165137576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).