3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C26H26FNO4 — CID 156879991

IUPAC3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(OCC34CC(C(=O)O)(C3)C4)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C26H26FNO4/c1-14(2)22-21(16-4-7-20(27)15(3)8-16)18-6-5-17(29)9-19(18)23(28-22)32-13-25-10-26(11-25,12-25)24(30)31/h4-9,14,29H,10-13H2,1-3H3,(H,30,31)
InChIKeyCJXFAVUMYROIHJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.81
Rot. Bonds6

About 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 156879991) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID156879991
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(OCC34CC(C(=O)O)(C3)C4)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C26H26FNO4/c1-14(2)22-21(16-4-7-20(27)15(3)8-16)18-6-5-17(29)9-19(18)23(28-22)32-13-25-10-26(11-25,12-25)24(30)31/h4-9,14,29H,10-13H2,1-3H3,(H,30,31)
InChIKeyCJXFAVUMYROIHJ-UHFFFAOYSA-N
XLogP5.81
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 156879991) is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1cc(-c2c(C(C)C)nc(OCC34CC(C(=O)O)(C3)C4)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is CJXFAVUMYROIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-14(2)22-21(16-4-7-20(27)15(3)8-16)18-6-5-17(29)9-19(18)23(28-22)32-13-25-10-26(11-25,12-25)24(30)31/h4-9,14,29H,10-13H2,1-3H3,(H,30,31).
What are the key properties of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 156879991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).