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

C26H21FN2O3 — CID 110566611

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C26H21FN2O3/c1-32-22-12-5-4-11-21(22)23-24(28-14-13-17-7-2-3-8-18(17)16-28)26(31)29(25(23)30)20-10-6-9-19(27)15-20/h2-12,15H,13-14,16H2,1H3
InChIKeyQVORPHXYSYJZQC-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.18
Rot. Bonds4

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566611) 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)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566611
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(c2cccc(F)c2)C1=O
InChIInChI=1S/C26H21FN2O3/c1-32-22-12-5-4-11-21(22)23-24(28-14-13-17-7-2-3-8-18(17)16-28)26(31)29(25(23)30)20-10-6-9-19(27)15-20/h2-12,15H,13-14,16H2,1H3
InChIKeyQVORPHXYSYJZQC-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-(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)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565364
3-chloro-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583846
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110544859
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110579928
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-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110579543
3-(2-methoxyphenyl)-1-(3-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565222
3-(3,5-dimethylanilino)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597997
1-(2,4-difluorophenyl)-3-(2,3-dihydroindol-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567788
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110565520
3-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566677

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566611) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(c2cccc(F)c2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is QVORPHXYSYJZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c1-32-22-12-5-4-11-21(22)23-24(28-14-13-17-7-2-3-8-18(17)16-28)26(31)29(25(23)30)20-10-6-9-19(27)15-20/h2-12,15H,13-14,16H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-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)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).