[3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid

C20H15FN2O4S — CID 91054924

IUPAC[3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid
SMILESN#Cc1c(-c2cccc(F)c2)c2cc(CS(=O)(=O)O)ccc2c(=O)n1C1CC1
InChIInChI=1S/C20H15FN2O4S/c21-14-3-1-2-13(9-14)19-17-8-12(11-28(25,26)27)4-7-16(17)20(24)23(15-5-6-15)18(19)10-22/h1-4,7-9,15H,5-6,11H2,(H,25,26,27)
InChIKeyKWQVGVCZRWYQQU-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.40
Rot. Bonds4

About [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid

[3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid (PubChem CID 91054924) has the molecular formula C20H15FN2O4S and a molecular weight of 398.42 g/mol. Its IUPAC name is [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid.

Molecular Properties

Compound Name[3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid
PubChem CID91054924
Molecular FormulaC20H15FN2O4S
Molecular Weight398.42 g/mol
Exact Mass398.07
IUPAC Name[3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid
SMILESN#Cc1c(-c2cccc(F)c2)c2cc(CS(=O)(=O)O)ccc2c(=O)n1C1CC1
InChIInChI=1S/C20H15FN2O4S/c21-14-3-1-2-13(9-14)19-17-8-12(11-28(25,26)27)4-7-16(17)20(24)23(15-5-6-15)18(19)10-22/h1-4,7-9,15H,5-6,11H2,(H,25,26,27)
InChIKeyKWQVGVCZRWYQQU-UHFFFAOYSA-N
XLogP3.40
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid?
The IUPAC name of [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid (CID 91054924) is [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid.
What is the SMILES notation for [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid?
The canonical SMILES for [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid is N#Cc1c(-c2cccc(F)c2)c2cc(CS(=O)(=O)O)ccc2c(=O)n1C1CC1.
What is the InChIKey of [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid?
The InChIKey is KWQVGVCZRWYQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4S/c21-14-3-1-2-13(9-14)19-17-8-12(11-28(25,26)27)4-7-16(17)20(24)23(15-5-6-15)18(19)10-22/h1-4,7-9,15H,5-6,11H2,(H,25,26,27).
What are the key properties of [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid?
[3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid has a molecular weight of 398.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid is sourced from PubChem (CID 91054924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).