2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione

C31H27FN4O5 — CID 175656034

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(-c4cccc(CN5CCN(C(=O)c6ccccc6F)CC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C31H27FN4O5/c32-24-10-2-1-7-22(24)29(39)35-15-13-34(14-16-35)18-19-5-3-6-20(17-19)21-8-4-9-23-27(21)31(41)36(30(23)40)25-11-12-26(37)33-28(25)38/h1-10,17,25H,11-16,18H2,(H,33,37,38)
InChIKeyFJLJVECXSYFKAF-UHFFFAOYSA-N
MW554.58 g/mol
LogP2.85
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 175656034) has the molecular formula C31H27FN4O5 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
PubChem CID175656034
Molecular FormulaC31H27FN4O5
Molecular Weight554.58 g/mol
Exact Mass554.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(-c4cccc(CN5CCN(C(=O)c6ccccc6F)CC5)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C31H27FN4O5/c32-24-10-2-1-7-22(24)29(39)35-15-13-34(14-16-35)18-19-5-3-6-20(17-19)21-8-4-9-23-27(21)31(41)36(30(23)40)25-11-12-26(37)33-28(25)38/h1-10,17,25H,11-16,18H2,(H,33,37,38)
InChIKeyFJLJVECXSYFKAF-UHFFFAOYSA-N
XLogP2.85
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 175656764
2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione
CID 175656447
2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 175656196
2-(2,6-dioxopiperidin-3-yl)-5-[3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 175655015
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]isoindole-1,3-dione
CID 175660278
2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 175660175
2-(2,6-dioxopiperidin-3-yl)-4-[1-[2-(2-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]isoindole-1,3-dione
CID 175654914
4-(4-acetylphenyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 46230589
4-[[4-[(4-butylpiperazin-1-yl)methyl]-2-fluorophenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170011512
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylsulfanyl]isoindole-1,3-dione
CID 153351592
4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 146195570

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione (CID 175656034) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(-c4cccc(CN5CCN(C(=O)c6ccccc6F)CC5)c4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?
The InChIKey is FJLJVECXSYFKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O5/c32-24-10-2-1-7-22(24)29(39)35-15-13-34(14-16-35)18-19-5-3-6-20(17-19)21-8-4-9-23-27(21)31(41)36(30(23)40)25-11-12-26(37)33-28(25)38/h1-10,17,25H,11-16,18H2,(H,33,37,38).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 554.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 175656034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).