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

C25H23FN2O5 — CID 71610998

IUPAC2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1cccnc1)CC2
InChIInChI=1S/C25H23FN2O5/c1-32-23-7-4-16(12-25(30)31)11-20(23)18-5-6-22(26)19-8-10-28(14-21(18)19)24(29)15-33-17-3-2-9-27-13-17/h2-7,9,11,13H,8,10,12,14-15H2,1H3,(H,30,31)
InChIKeyHLSCLBURCIUMFN-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.49
Rot. Bonds7

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

2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71610998) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71610998
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1cccnc1)CC2
InChIInChI=1S/C25H23FN2O5/c1-32-23-7-4-16(12-25(30)31)11-20(23)18-5-6-22(26)19-8-10-28(14-21(18)19)24(29)15-33-17-3-2-9-27-13-17/h2-7,9,11,13H,8,10,12,14-15H2,1H3,(H,30,31)
InChIKeyHLSCLBURCIUMFN-UHFFFAOYSA-N
XLogP3.49
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71610998) is 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1cccnc1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is HLSCLBURCIUMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-32-23-7-4-16(12-25(30)31)11-20(23)18-5-6-22(26)19-8-10-28(14-21(18)19)24(29)15-33-17-3-2-9-27-13-17/h2-7,9,11,13H,8,10,12,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 450.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71610998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).