5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile

C25H24FN5O4 — CID 169310570

IUPAC5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile
SMILESN#Cc1cc(CN2CCN(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1O
InChIInChI=1S/C25H24FN5O4/c26-17-10-18-19(14-31(25(18)35)20-2-4-23(33)28-24(20)34)21(11-17)30-7-5-29(6-8-30)13-15-1-3-22(32)16(9-15)12-27/h1,3,9-11,20,32H,2,4-8,13-14H2,(H,28,33,34)
InChIKeyQCEOUQLLKIJBEL-UHFFFAOYSA-N
MW477.50 g/mol
LogP1.49
Rot. Bonds4

About 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile

5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile (PubChem CID 169310570) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile
PubChem CID169310570
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile
SMILESN#Cc1cc(CN2CCN(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1O
InChIInChI=1S/C25H24FN5O4/c26-17-10-18-19(14-31(25(18)35)20-2-4-23(33)28-24(20)34)21(11-17)30-7-5-29(6-8-30)13-15-1-3-22(32)16(9-15)12-27/h1,3,9-11,20,32H,2,4-8,13-14H2,(H,28,33,34)
InChIKeyQCEOUQLLKIJBEL-UHFFFAOYSA-N
XLogP1.49
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309682
3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide
CID 169311524
3-[7-[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310079
3-[5-fluoro-3-oxo-7-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309837
3-[7-[4-[[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310633
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-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
3-[5-fluoro-7-[4-[(2-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309679
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[5-fluoro-7-[4-[(4-fluoro-1-benzofuran-7-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310048
3-[7-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311669
3-[5-fluoro-7-[4-[(3-methoxy-4-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311563

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile?
The IUPAC name of 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile (CID 169310570) is 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile?
The canonical SMILES for 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile is N#Cc1cc(CN2CCN(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1O.
What is the InChIKey of 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile?
The InChIKey is QCEOUQLLKIJBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c26-17-10-18-19(14-31(25(18)35)20-2-4-23(33)28-24(20)34)21(11-17)30-7-5-29(6-8-30)13-15-1-3-22(32)16(9-15)12-27/h1,3,9-11,20,32H,2,4-8,13-14H2,(H,28,33,34).
What are the key properties of 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile?
5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile has a molecular weight of 477.50 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 169310570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).