3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H25FN6O3 — CID 169309537

IUPAC3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(Cc5cnc6ccccc6n5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H25FN6O3/c27-19-12-18-16(14-33(26(18)36)22-5-6-24(34)30-25(22)35)11-23(19)32-9-7-31(8-10-32)15-17-13-28-20-3-1-2-4-21(20)29-17/h1-4,11-13,22H,5-10,14-15H2,(H,30,34,35)
InChIKeySTPXCYOYPBQNKS-UHFFFAOYSA-N
MW488.52 g/mol
LogP1.85
Rot. Bonds4

About 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309537) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309537
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(Cc5cnc6ccccc6n5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H25FN6O3/c27-19-12-18-16(14-33(26(18)36)22-5-6-24(34)30-25(22)35)11-23(19)32-9-7-31(8-10-32)15-17-13-28-20-3-1-2-4-21(20)29-17/h1-4,11-13,22H,5-10,14-15H2,(H,30,34,35)
InChIKeySTPXCYOYPBQNKS-UHFFFAOYSA-N
XLogP1.85
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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-[6-[4-[(2-ethynylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309728
3-[5-fluoro-6-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310350
3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310196
5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]pyridine-2-carbonitrile
CID 169310387
3-[5-fluoro-6-[4-[(5-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310823
3-[6-[4-[(1-tert-butyltriazol-4-yl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310039
3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310506
3-[5-fluoro-6-[4-[(2-methyl-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310712
3-[5-fluoro-3-oxo-6-[4-(pyrazolo[1,5-a]pyridin-7-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309553
3-[6-[4-[(3-ethynylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310254
3-[5-fluoro-6-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310439

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309537) is 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(Cc5cnc6ccccc6n5)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is STPXCYOYPBQNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c27-19-12-18-16(14-33(26(18)36)22-5-6-24(34)30-25(22)35)11-23(19)32-9-7-31(8-10-32)15-17-13-28-20-3-1-2-4-21(20)29-17/h1-4,11-13,22H,5-10,14-15H2,(H,30,34,35).
What are the key properties of 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 488.52 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-oxo-6-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).