6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C22H24FN3O3S — CID 59534955

IUPAC6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCOc1cc(F)cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1
InChIInChI=1S/C22H24FN3O3S/c1-29-20-11-17(10-18(23)13-20)16-9-15-3-6-24-14-21(15)22(12-16)25-19-4-7-26(8-5-19)30(2,27)28/h3,6,9-14,19,25H,4-5,7-8H2,1-2H3
InChIKeyDHJCHSBHMUDQEA-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.89
Rot. Bonds5

About 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534955) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534955
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCOc1cc(F)cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1
InChIInChI=1S/C22H24FN3O3S/c1-29-20-11-17(10-18(23)13-20)16-9-15-3-6-24-14-21(15)22(12-16)25-19-4-7-26(8-5-19)30(2,27)28/h3,6,9-14,19,25H,4-5,7-8H2,1-2H3
InChIKeyDHJCHSBHMUDQEA-UHFFFAOYSA-N
XLogP3.89
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534955) is 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is COc1cc(F)cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.
What is the InChIKey of 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is DHJCHSBHMUDQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-29-20-11-17(10-18(23)13-20)16-9-15-3-6-24-14-21(15)22(12-16)25-19-4-7-26(8-5-19)30(2,27)28/h3,6,9-14,19,25H,4-5,7-8H2,1-2H3.
What are the key properties of 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 429.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).