3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid

C20H19FN2O3 — CID 68731910

IUPAC3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)CCN(C2CCNC2)C3=O)c(F)c1
InChIInChI=1S/C20H19FN2O3/c21-18-10-14(20(25)26)2-3-16(18)12-1-4-17-13(9-12)6-8-23(19(17)24)15-5-7-22-11-15/h1-4,9-10,15,22H,5-8,11H2,(H,25,26)
InChIKeyIMSJWTKTWFFPQL-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.55
Rot. Bonds3

About 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid

3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid (PubChem CID 68731910) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid
PubChem CID68731910
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c(c2)CCN(C2CCNC2)C3=O)c(F)c1
InChIInChI=1S/C20H19FN2O3/c21-18-10-14(20(25)26)2-3-16(18)12-1-4-17-13(9-12)6-8-23(19(17)24)15-5-7-22-11-15/h1-4,9-10,15,22H,5-8,11H2,(H,25,26)
InChIKeyIMSJWTKTWFFPQL-UHFFFAOYSA-N
XLogP2.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid?
The IUPAC name of 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid (CID 68731910) is 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)CCN(C2CCNC2)C3=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid?
The InChIKey is IMSJWTKTWFFPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-18-10-14(20(25)26)2-3-16(18)12-1-4-17-13(9-12)6-8-23(19(17)24)15-5-7-22-11-15/h1-4,9-10,15,22H,5-8,11H2,(H,25,26).
What are the key properties of 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid?
3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid has a molecular weight of 354.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-oxo-2-pyrrolidin-3-yl-3,4-dihydroisoquinolin-6-yl)benzoic acid is sourced from PubChem (CID 68731910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).