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

C25H24FNO3 — CID 156880053

IUPAC3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(C34CC(C(=O)O)(C3)C4)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H24FNO3/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)24-10-25(11-24,12-24)23(29)30/h4-9,13,28H,10-12H2,1-3H3,(H,29,30)
InChIKeyOJAOIDIKVJIOSS-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.68
Rot. Bonds4

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

3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 156880053) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]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]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID156880053
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(C34CC(C(=O)O)(C3)C4)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C25H24FNO3/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)24-10-25(11-24,12-24)23(29)30/h4-9,13,28H,10-12H2,1-3H3,(H,29,30)
InChIKeyOJAOIDIKVJIOSS-UHFFFAOYSA-N
XLogP5.68
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]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]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 156880053) is 3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]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]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]bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1cc(-c2c(C(C)C)nc(C34CC(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]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is OJAOIDIKVJIOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/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)24-10-25(11-24,12-24)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]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 156880053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).