6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline

C21H21FN2O3S — CID 59535143

IUPAC6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline
SMILESCS(=O)(=O)N1CCC(Oc2cc(-c3cccc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H21FN2O3S/c1-28(25,26)24-9-6-19(7-10-24)27-21-13-17(15-3-2-4-18(22)12-15)11-16-5-8-23-14-20(16)21/h2-5,8,11-14,19H,6-7,9-10H2,1H3
InChIKeyLSCCGSLLDLTBGV-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.84
Rot. Bonds4

About 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline

6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline (PubChem CID 59535143) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline.

Molecular Properties

Compound Name6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline
PubChem CID59535143
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline
SMILESCS(=O)(=O)N1CCC(Oc2cc(-c3cccc(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C21H21FN2O3S/c1-28(25,26)24-9-6-19(7-10-24)27-21-13-17(15-3-2-4-18(22)12-15)11-16-5-8-23-14-20(16)21/h2-5,8,11-14,19H,6-7,9-10H2,1H3
InChIKeyLSCCGSLLDLTBGV-UHFFFAOYSA-N
XLogP3.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline?
The IUPAC name of 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline (CID 59535143) is 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline.
What is the SMILES notation for 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline?
The canonical SMILES for 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline is CS(=O)(=O)N1CCC(Oc2cc(-c3cccc(F)c3)cc3ccncc23)CC1.
What is the InChIKey of 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline?
The InChIKey is LSCCGSLLDLTBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-28(25,26)24-9-6-19(7-10-24)27-21-13-17(15-3-2-4-18(22)12-15)11-16-5-8-23-14-20(16)21/h2-5,8,11-14,19H,6-7,9-10H2,1H3.
What are the key properties of 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline?
6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline has a molecular weight of 400.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-8-(1-methylsulfonylpiperidin-4-yl)oxyisoquinoline is sourced from PubChem (CID 59535143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).