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

C26H21FN2O3 — CID 110544859

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C26H21FN2O3/c1-32-22-12-10-21(11-13-22)29-25(30)23(18-6-8-20(27)9-7-18)24(26(29)31)28-15-14-17-4-2-3-5-19(17)16-28/h2-13H,14-16H2,1H3
InChIKeyLSUQSYCLMLJVPM-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.18
Rot. Bonds4

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110544859) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110544859
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C26H21FN2O3/c1-32-22-12-10-21(11-13-22)29-25(30)23(18-6-8-20(27)9-7-18)24(26(29)31)28-15-14-17-4-2-3-5-19(17)16-28/h2-13H,14-16H2,1H3
InChIKeyLSUQSYCLMLJVPM-UHFFFAOYSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110569029
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547239
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110579543
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545041
1-(4-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545674
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560737
3-(4-methoxyphenyl)-1-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110557556
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566611
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110555945
3-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560752
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557315
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110544859) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is LSUQSYCLMLJVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c1-32-22-12-10-21(11-13-22)29-25(30)23(18-6-8-20(27)9-7-18)24(26(29)31)28-15-14-17-4-2-3-5-19(17)16-28/h2-13H,14-16H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 428.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).