2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C28H26FNO5 — CID 71611418

IUPAC2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCC(=O)c1ccccc1)CC2
InChIInChI=1S/C28H26FNO5/c1-35-26-11-7-18(16-28(33)34)15-22(26)20-8-9-24(29)21-13-14-30(17-23(20)21)27(32)12-10-25(31)19-5-3-2-4-6-19/h2-9,11,15H,10,12-14,16-17H2,1H3,(H,33,34)
InChIKeyGPYDELQHGWMDOY-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.68
Rot. Bonds8

About 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611418) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611418
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCC(=O)c1ccccc1)CC2
InChIInChI=1S/C28H26FNO5/c1-35-26-11-7-18(16-28(33)34)15-22(26)20-8-9-24(29)21-13-14-30(17-23(20)21)27(32)12-10-25(31)19-5-3-2-4-6-19/h2-9,11,15H,10,12-14,16-17H2,1H3,(H,33,34)
InChIKeyGPYDELQHGWMDOY-UHFFFAOYSA-N
XLogP4.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611418) is 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCC(=O)c1ccccc1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is GPYDELQHGWMDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-35-26-11-7-18(16-28(33)34)15-22(26)20-8-9-24(29)21-13-14-30(17-23(20)21)27(32)12-10-25(31)19-5-3-2-4-6-19/h2-9,11,15H,10,12-14,16-17H2,1H3,(H,33,34).
What are the key properties of 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 475.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).