4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid

C25H26FNO4 — CID 156880226

IUPAC4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid
SMILESCc1cc(-c2c(C3CCOCC3)nc(CCCC(=O)O)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H26FNO4/c1-15-13-17(5-8-21(15)26)24-19-7-6-18(28)14-20(19)22(3-2-4-23(29)30)27-25(24)16-9-11-31-12-10-16/h5-8,13-14,16,28H,2-4,9-12H2,1H3,(H,29,30)
InChIKeyNTQZKTIQBZYICL-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.36
Rot. Bonds6

About 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid

4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid (PubChem CID 156880226) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid
PubChem CID156880226
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid
SMILESCc1cc(-c2c(C3CCOCC3)nc(CCCC(=O)O)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H26FNO4/c1-15-13-17(5-8-21(15)26)24-19-7-6-18(28)14-20(19)22(3-2-4-23(29)30)27-25(24)16-9-11-31-12-10-16/h5-8,13-14,16,28H,2-4,9-12H2,1H3,(H,29,30)
InChIKeyNTQZKTIQBZYICL-UHFFFAOYSA-N
XLogP5.36
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid (CID 156880226) is 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid is Cc1cc(-c2c(C3CCOCC3)nc(CCCC(=O)O)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid?
The InChIKey is NTQZKTIQBZYICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-15-13-17(5-8-21(15)26)24-19-7-6-18(28)14-20(19)22(3-2-4-23(29)30)27-25(24)16-9-11-31-12-10-16/h5-8,13-14,16,28H,2-4,9-12H2,1H3,(H,29,30).
What are the key properties of 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid?
4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid has a molecular weight of 423.48 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid is sourced from PubChem (CID 156880226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).