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

C25H26FNO4 — CID 166773195

IUPAC3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(OCC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H26FNO4/c1-13(2)23-22(16-4-7-21(26)14(3)8-16)19-6-5-18(28)11-20(19)24(27-23)31-12-15-9-17(10-15)25(29)30/h4-8,11,13,15,17,28H,9-10,12H2,1-3H3,(H,29,30)
InChIKeyKAQHUEAOVCSSCK-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.67
Rot. Bonds6

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

3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 166773195) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID166773195
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(OCC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H26FNO4/c1-13(2)23-22(16-4-7-21(26)14(3)8-16)19-6-5-18(28)11-20(19)24(27-23)31-12-15-9-17(10-15)25(29)30/h4-8,11,13,15,17,28H,9-10,12H2,1-3H3,(H,29,30)
InChIKeyKAQHUEAOVCSSCK-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
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]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid (CID 166773195) is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1cc(-c2c(C(C)C)nc(OCC3CC(C(=O)O)C3)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is KAQHUEAOVCSSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-13(2)23-22(16-4-7-21(26)14(3)8-16)19-6-5-18(28)11-20(19)24(27-23)31-12-15-9-17(10-15)25(29)30/h4-8,11,13,15,17,28H,9-10,12H2,1-3H3,(H,29,30).
What are the key properties of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid?
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 423.48 g/mol, XLogP of 5.67, 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166773195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).