3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid

C25H25F2NO4 — CID 168754350

IUPAC3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid
SMILESCC(C)c1nc(OC2CC(CCC(=O)O)C2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H25F2NO4/c1-13(2)24-21(15-4-6-16(26)7-5-15)18-8-9-19(29)23(27)22(18)25(28-24)32-17-11-14(12-17)3-10-20(30)31/h4-9,13-14,17,29H,3,10-12H2,1-2H3,(H,30,31)
InChIKeyGOMRQMJJVMJCKJ-UHFFFAOYSA-N
MW441.47 g/mol
LogP6.03
Rot. Bonds7

About 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid

3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid (PubChem CID 168754350) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid
PubChem CID168754350
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid
SMILESCC(C)c1nc(OC2CC(CCC(=O)O)C2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H25F2NO4/c1-13(2)24-21(15-4-6-16(26)7-5-15)18-8-9-19(29)23(27)22(18)25(28-24)32-17-11-14(12-17)3-10-20(30)31/h4-9,13-14,17,29H,3,10-12H2,1-2H3,(H,30,31)
InChIKeyGOMRQMJJVMJCKJ-UHFFFAOYSA-N
XLogP6.03
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1S)-3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclopentane-1-carboxylic acid
CID 168754322
5-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypyridine-2-carboxylic acid
CID 156880488
2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid
CID 156879538
2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880407
3-[4-(4-chlorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
CID 156880070
(2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 168754403
2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880161
2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid
CID 156879935
2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]ethoxy]acetic acid
CID 156879808
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid
CID 166773195
(3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 156880357
ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate
CID 166772118

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid?
The IUPAC name of 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid (CID 168754350) is 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid.
What is the SMILES notation for 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid?
The canonical SMILES for 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid is CC(C)c1nc(OC2CC(CCC(=O)O)C2)c2c(F)c(O)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid?
The InChIKey is GOMRQMJJVMJCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4/c1-13(2)24-21(15-4-6-16(26)7-5-15)18-8-9-19(29)23(27)22(18)25(28-24)32-17-11-14(12-17)3-10-20(30)31/h4-9,13-14,17,29H,3,10-12H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid?
3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid has a molecular weight of 441.47 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-fluoro-4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxycyclobutyl]propanoic acid is sourced from PubChem (CID 168754350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).