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

C25H24FNO4 — CID 168754314

IUPAC3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxybicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(OC34CC(C(=O)O)(C3)C4)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H24FNO4/c1-13(2)21-20(15-4-7-19(26)14(3)8-15)17-6-5-16(28)9-18(17)22(27-21)31-25-10-24(11-25,12-25)23(29)30/h4-9,13,28H,10-12H2,1-3H3,(H,29,30)
InChIKeyVIIZDHYLSASJLD-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.56
Rot. Bonds5

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

3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxybicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 168754314) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxybicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxybicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID168754314
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxybicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(OC34CC(C(=O)O)(C3)C4)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H24FNO4/c1-13(2)21-20(15-4-7-19(26)14(3)8-15)17-6-5-16(28)9-18(17)22(27-21)31-25-10-24(11-25,12-25)23(29)30/h4-9,13,28H,10-12H2,1-3H3,(H,29,30)
InChIKeyVIIZDHYLSASJLD-UHFFFAOYSA-N
XLogP5.56
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.56
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]oxybicyclo[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]oxybicyclo[1.1.1]pentane-1-carboxylic acid (CID 168754314) is 3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxybicyclo[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]oxybicyclo[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]oxybicyclo[1.1.1]pentane-1-carboxylic acid is Cc1cc(-c2c(C(C)C)nc(OC34CC(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]oxybicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is VIIZDHYLSASJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-13(2)21-20(15-4-7-19(26)14(3)8-15)17-6-5-16(28)9-18(17)22(27-21)31-25-10-24(11-25,12-25)23(29)30/h4-9,13,28H,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]oxybicyclo[1.1.1]pentane-1-carboxylic acid?
3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxybicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 5.56, 5 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]oxybicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 168754314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).