1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C18H19FN2O4 — CID 119258442

IUPAC1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C18H19FN2O4/c1-12(22)21-8-6-13-4-2-3-5-14(13)15(21)10-16(23)20-9-7-18(19,11-20)17(24)25/h2-6,8,15H,7,9-11H2,1H3,(H,24,25)
InChIKeyQZBMYABJSGMSIM-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.98
Rot. Bonds3

About 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258442) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258442
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C18H19FN2O4/c1-12(22)21-8-6-13-4-2-3-5-14(13)15(21)10-16(23)20-9-7-18(19,11-20)17(24)25/h2-6,8,15H,7,9-11H2,1H3,(H,24,25)
InChIKeyQZBMYABJSGMSIM-UHFFFAOYSA-N
XLogP1.98
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258442) is 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is QZBMYABJSGMSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-12(22)21-8-6-13-4-2-3-5-14(13)15(21)10-16(23)20-9-7-18(19,11-20)17(24)25/h2-6,8,15H,7,9-11H2,1H3,(H,24,25).
What are the key properties of 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).