3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione

C27H24FN3O2 — CID 110545903

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCN(C)c1cccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCc4ccccc43)C2=O)c1
InChIInChI=1S/C27H24FN3O2/c1-29(2)21-9-5-10-22(17-21)31-26(32)24(19-12-14-20(28)15-13-19)25(27(31)33)30-16-6-8-18-7-3-4-11-23(18)30/h3-5,7,9-15,17H,6,8,16H2,1-2H3
InChIKeyCETYWRZKSFGWAL-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.63
Rot. Bonds4

About 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione

3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545903) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545903
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCN(C)c1cccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCc4ccccc43)C2=O)c1
InChIInChI=1S/C27H24FN3O2/c1-29(2)21-9-5-10-22(17-21)31-26(32)24(19-12-14-20(28)15-13-19)25(27(31)33)30-16-6-8-18-7-3-4-11-23(18)30/h3-5,7,9-15,17H,6,8,16H2,1-2H3
InChIKeyCETYWRZKSFGWAL-UHFFFAOYSA-N
XLogP4.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.63
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-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558151
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567714
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543134
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557064
1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545150
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-ethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544966
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547250
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573925
1-(3,5-dichlorophenyl)-3-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544782
3-(3,4-dihydro-2H-quinolin-1-yl)-1,4-bis(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549951
3-(2,3-dihydroindol-1-yl)-1-[4-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110558734
3-(3,4-dihydro-2H-quinolin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543774

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545903) is 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione is CN(C)c1cccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCCc4ccccc43)C2=O)c1.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is CETYWRZKSFGWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-29(2)21-9-5-10-22(17-21)31-26(32)24(19-12-14-20(28)15-13-19)25(27(31)33)30-16-6-8-18-7-3-4-11-23(18)30/h3-5,7,9-15,17H,6,8,16H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 441.51 g/mol, XLogP of 4.63, 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-2H-quinolin-1-yl)-1-[3-(dimethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).