6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C21H22FN3O2S — CID 59534697

IUPAC6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H22FN3O2S/c1-28(26,27)25-9-6-19(7-10-25)24-21-13-17(15-3-2-4-18(22)12-15)11-16-5-8-23-14-20(16)21/h2-5,8,11-14,19,24H,6-7,9-10H2,1H3
InChIKeyADCBTGWLTAUXOI-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.88
Rot. Bonds4

About 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534697) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534697
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H22FN3O2S/c1-28(26,27)25-9-6-19(7-10-25)24-21-13-17(15-3-2-4-18(22)12-15)11-16-5-8-23-14-20(16)21/h2-5,8,11-14,19,24H,6-7,9-10H2,1H3
InChIKeyADCBTGWLTAUXOI-UHFFFAOYSA-N
XLogP3.88
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534697) is 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(F)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is ADCBTGWLTAUXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-28(26,27)25-9-6-19(7-10-25)24-21-13-17(15-3-2-4-18(22)12-15)11-16-5-8-23-14-20(16)21/h2-5,8,11-14,19,24H,6-7,9-10H2,1H3.
What are the key properties of 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 399.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).