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

C26H25FN2O4 — CID 71610876

IUPAC2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1ccccn1)CC2
InChIInChI=1S/C26H25FN2O4/c1-33-24-9-5-17(15-26(31)32)14-21(24)19-7-8-23(27)20-11-13-29(16-22(19)20)25(30)10-6-18-4-2-3-12-28-18/h2-5,7-9,12,14H,6,10-11,13,15-16H2,1H3,(H,31,32)
InChIKeyNDIUIRLMMGSJLI-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.04
Rot. Bonds7

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

2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71610876) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71610876
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1ccccn1)CC2
InChIInChI=1S/C26H25FN2O4/c1-33-24-9-5-17(15-26(31)32)14-21(24)19-7-8-23(27)20-11-13-29(16-22(19)20)25(30)10-6-18-4-2-3-12-28-18/h2-5,7-9,12,14H,6,10-11,13,15-16H2,1H3,(H,31,32)
InChIKeyNDIUIRLMMGSJLI-UHFFFAOYSA-N
XLogP4.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[3-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71612599
2-[3-[5-fluoro-2-[(3R)-3-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611133
2-[3-[2-[(2-chlorophenyl)methylcarbamoyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611696
2-[3-[5-fluoro-2-[(4-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611695
2-[3-[2-[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611973
2-[3-[5-fluoro-2-[2-(4-fluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 78132873
2-[3-[5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 126597273
ethyl 2-[3-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetate
CID 126597252
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 126597355
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
2-[4-ethoxy-3-[5-fluoro-2-(2-methylpropoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 126597290
2-[2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
CID 71612101

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71610876) is 2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1ccccn1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is NDIUIRLMMGSJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-33-24-9-5-17(15-26(31)32)14-21(24)19-7-8-23(27)20-11-13-29(16-22(19)20)25(30)10-6-18-4-2-3-12-28-18/h2-5,7-9,12,14H,6,10-11,13,15-16H2,1H3,(H,31,32).
What are the key properties of 2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 448.49 g/mol, XLogP of 4.04, 7 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-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71610876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).