2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid

C20H18FNO3 — CID 91280852

IUPAC2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccccc2C(=O)O)=N1
InChIInChI=1S/C20H18FNO3/c1-20(2)11-12-7-8-13(21)9-16(12)17(22-20)10-18(23)14-5-3-4-6-15(14)19(24)25/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyNSTRCRDLMYAQAF-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.92
Rot. Bonds4

About 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid

2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid (PubChem CID 91280852) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
PubChem CID91280852
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccccc2C(=O)O)=N1
InChIInChI=1S/C20H18FNO3/c1-20(2)11-12-7-8-13(21)9-16(12)17(22-20)10-18(23)14-5-3-4-6-15(14)19(24)25/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKeyNSTRCRDLMYAQAF-UHFFFAOYSA-N
XLogP3.92
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid?
The IUPAC name of 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid (CID 91280852) is 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid.
What is the SMILES notation for 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid?
The canonical SMILES for 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid is CC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccccc2C(=O)O)=N1.
What is the InChIKey of 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid?
The InChIKey is NSTRCRDLMYAQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-20(2)11-12-7-8-13(21)9-16(12)17(22-20)10-18(23)14-5-3-4-6-15(14)19(24)25/h3-9H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid?
2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid has a molecular weight of 339.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoic acid is sourced from PubChem (CID 91280852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).