6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C22H24FN3O3S — CID 59534745

IUPAC6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCOc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1F
InChIInChI=1S/C22H24FN3O3S/c1-29-21-5-3-4-18(22(21)23)16-12-15-6-9-24-14-19(15)20(13-16)25-17-7-10-26(11-8-17)30(2,27)28/h3-6,9,12-14,17,25H,7-8,10-11H2,1-2H3
InChIKeyNODWCMRWJHUAGW-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.89
Rot. Bonds5

About 6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59534745) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59534745
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCOc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1F
InChIInChI=1S/C22H24FN3O3S/c1-29-21-5-3-4-18(22(21)23)16-12-15-6-9-24-14-19(15)20(13-16)25-17-7-10-26(11-8-17)30(2,27)28/h3-6,9,12-14,17,25H,7-8,10-11H2,1-2H3
InChIKeyNODWCMRWJHUAGW-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-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59534745) is 6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is COc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1F.
What is the InChIKey of 6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is NODWCMRWJHUAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-29-21-5-3-4-18(22(21)23)16-12-15-6-9-24-14-19(15)20(13-16)25-17-7-10-26(11-8-17)30(2,27)28/h3-6,9,12-14,17,25H,7-8,10-11H2,1-2H3.
What are the key properties of 6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(2-fluoro-3-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-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).