3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

C27H23FN2O2 — CID 110545041

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(c3ccc(F)cc3)=C(N3CCc4ccccc4C3)C2=O)c1
InChIInChI=1S/C27H23FN2O2/c1-17-7-8-18(2)23(15-17)30-26(31)24(20-9-11-22(28)12-10-20)25(27(30)32)29-14-13-19-5-3-4-6-21(19)16-29/h3-12,15H,13-14,16H2,1-2H3
InChIKeyRMGUAEJQQBASPO-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.79
Rot. Bonds3

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545041) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545041
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(c3ccc(F)cc3)=C(N3CCc4ccccc4C3)C2=O)c1
InChIInChI=1S/C27H23FN2O2/c1-17-7-8-18(2)23(15-17)30-26(31)24(20-9-11-22(28)12-10-20)25(27(30)32)29-14-13-19-5-3-4-6-21(19)16-29/h3-12,15H,13-14,16H2,1-2H3
InChIKeyRMGUAEJQQBASPO-UHFFFAOYSA-N
XLogP4.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560936
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545674
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110545042
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545047
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542726
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110544859
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545764
1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione
CID 110561641
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573778
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110579403

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545041) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is Cc1ccc(C)c(N2C(=O)C(c3ccc(F)cc3)=C(N3CCc4ccccc4C3)C2=O)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is RMGUAEJQQBASPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-17-7-8-18(2)23(15-17)30-26(31)24(20-9-11-22(28)12-10-20)25(27(30)32)29-14-13-19-5-3-4-6-21(19)16-29/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 426.49 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).