3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H18ClFN4O3 — CID 171075702

IUPAC3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H18ClFN4O3/c1-28-11-18(26-21(28)13-3-5-16(24)17(25)9-13)12-2-4-15-14(8-12)10-29(23(15)32)19-6-7-20(30)27-22(19)31/h2-5,8-9,11,19H,6-7,10H2,1H3,(H,27,30,31)
InChIKeyAMVQSAXUKVGMEY-UHFFFAOYSA-N
MW452.87 g/mol
LogP3.31
Rot. Bonds3

About 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075702) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075702
Molecular FormulaC23H18ClFN4O3
Molecular Weight452.87 g/mol
Exact Mass452.11
IUPAC Name3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H18ClFN4O3/c1-28-11-18(26-21(28)13-3-5-16(24)17(25)9-13)12-2-4-15-14(8-12)10-29(23(15)32)19-6-7-20(30)27-22(19)31/h2-5,8-9,11,19H,6-7,10H2,1H3,(H,27,30,31)
InChIKeyAMVQSAXUKVGMEY-UHFFFAOYSA-N
XLogP3.31
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[2-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075791
3-[6-[2-(2-fluoro-4-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075108
3-[6-[2-(1H-indol-5-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240855
3-[6-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577605
3-[6-[2-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075234
3-[6-[1-methyl-2-(1,3-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075983
2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile
CID 171577475
3-[6-[1-methyl-2-(4-methylcyclohexyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577588
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-[5-(4-chloro-2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075955
3-[6-[5-(2,4-dichlorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075186
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075702) is 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AMVQSAXUKVGMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c1-28-11-18(26-21(28)13-3-5-16(24)17(25)9-13)12-2-4-15-14(8-12)10-29(23(15)32)19-6-7-20(30)27-22(19)31/h2-5,8-9,11,19H,6-7,10H2,1H3,(H,27,30,31).
What are the key properties of 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 452.87 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).