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

C28H25FN2O3 — CID 110546952

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C28H25FN2O3/c1-2-34-23-13-11-20(12-14-23)25-26(30-16-15-19-7-3-4-8-21(19)17-30)28(33)31(27(25)32)18-22-9-5-6-10-24(22)29/h3-14H,2,15-18H2,1H3
InChIKeyKVBROZYKAUJKLK-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.56
Rot. Bonds6

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110546952) 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)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110546952
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C28H25FN2O3/c1-2-34-23-13-11-20(12-14-23)25-26(30-16-15-19-7-3-4-8-21(19)17-30)28(33)31(27(25)32)18-22-9-5-6-10-24(22)29/h3-14H,2,15-18H2,1H3
InChIKeyKVBROZYKAUJKLK-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
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-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546953
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385
3-(2,6-dimethylmorpholin-4-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546954
3-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577001
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110547239
3-(2,3-dihydroindol-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556702
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110555945
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110551488
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577082
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110569941
1-[(2-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546265

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110546952) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is CCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is KVBROZYKAUJKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-2-34-23-13-11-20(12-14-23)25-26(30-16-15-19-7-3-4-8-21(19)17-30)28(33)31(27(25)32)18-22-9-5-6-10-24(22)29/h3-14H,2,15-18H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 456.52 g/mol, XLogP of 4.56, 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)-4-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110546952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).