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

C25H26FN5O4 — CID 169311524

IUPAC3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCN(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIInChI=1S/C25H26FN5O4/c26-17-11-18-19(14-31(25(18)35)20-4-5-22(32)28-24(20)34)21(12-17)30-8-6-29(7-9-30)13-15-2-1-3-16(10-15)23(27)33/h1-3,10-12,20H,4-9,13-14H2,(H2,27,33)(H,28,32,34)
InChIKeyPLMMLZCJWLHWIH-UHFFFAOYSA-N
MW479.51 g/mol
LogP1.01
Rot. Bonds5

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

3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide (PubChem CID 169311524) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide
PubChem CID169311524
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCN(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIInChI=1S/C25H26FN5O4/c26-17-11-18-19(14-31(25(18)35)20-4-5-22(32)28-24(20)34)21(12-17)30-8-6-29(7-9-30)13-15-2-1-3-16(10-15)23(27)33/h1-3,10-12,20H,4-9,13-14H2,(H2,27,33)(H,28,32,34)
InChIKeyPLMMLZCJWLHWIH-UHFFFAOYSA-N
XLogP1.01
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]-2-hydroxybenzonitrile
CID 169310570
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-[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-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310079
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-7-[4-[(2-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309679
3-[7-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311669
4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide
CID 166678975
3-[5-fluoro-7-[4-[(4-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309630
3-[5-fluoro-7-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162766845
3-[5-fluoro-3-oxo-7-[4-(pyridine-4-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311120

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide (CID 169311524) is 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide is NC(=O)c1cccc(CN2CCN(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.
What is the InChIKey of 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide?
The InChIKey is PLMMLZCJWLHWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c26-17-11-18-19(14-31(25(18)35)20-4-5-22(32)28-24(20)34)21(12-17)30-8-6-29(7-9-30)13-15-2-1-3-16(10-15)23(27)33/h1-3,10-12,20H,4-9,13-14H2,(H2,27,33)(H,28,32,34).
What are the key properties of 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide?
3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide has a molecular weight of 479.51 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 169311524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).