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

C28H25FN2O3 — CID 110565364

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C28H25FN2O3/c1-34-24-9-5-4-8-23(24)25-26(30-16-15-20-6-2-3-7-21(20)18-30)28(33)31(27(25)32)17-14-19-10-12-22(29)13-11-19/h2-13H,14-18H2,1H3
InChIKeySDFFBDFNJOYTPK-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.22
Rot. Bonds6

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110565364) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110565364
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C28H25FN2O3/c1-34-24-9-5-4-8-23(24)25-26(30-16-15-20-6-2-3-7-21(20)18-30)28(33)31(27(25)32)17-14-19-10-12-22(29)13-11-19/h2-13H,14-18H2,1H3
InChIKeySDFFBDFNJOYTPK-UHFFFAOYSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.22
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-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110565520
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566436
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566611
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565346
1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565344
1-[2-(4-chlorophenyl)ethyl]-3-(2,6-dimethylmorpholin-4-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565347
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110569941
3-[bis(2-methoxyethyl)amino]-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565374
3-(2-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597344
3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110563829
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564248
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110565364) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is SDFFBDFNJOYTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-34-24-9-5-4-8-23(24)25-26(30-16-15-20-6-2-3-7-21(20)18-30)28(33)31(27(25)32)17-14-19-10-12-22(29)13-11-19/h2-13H,14-18H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 456.52 g/mol, XLogP of 4.22, 6 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-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110565364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).