2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide

C21H19F2N3O — CID 43052952

IUPAC2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1c(F)cccc1F
InChIInChI=1S/C21H19F2N3O/c22-16-5-4-6-17(23)20(16)21(27)25-18-7-8-19(26-11-2-1-3-12-26)14-9-10-24-13-15(14)18/h4-10,13H,1-3,11-12H2,(H,25,27)
InChIKeyDVIKVBYLKZIFPV-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.76
Rot. Bonds3

About 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide

2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide (PubChem CID 43052952) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
PubChem CID43052952
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1c(F)cccc1F
InChIInChI=1S/C21H19F2N3O/c22-16-5-4-6-17(23)20(16)21(27)25-18-7-8-19(26-11-2-1-3-12-26)14-9-10-24-13-15(14)18/h4-10,13H,1-3,11-12H2,(H,25,27)
InChIKeyDVIKVBYLKZIFPV-UHFFFAOYSA-N
XLogP4.76
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The IUPAC name of 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide (CID 43052952) is 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The canonical SMILES for 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide is O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The InChIKey is DVIKVBYLKZIFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O/c22-16-5-4-6-17(23)20(16)21(27)25-18-7-8-19(26-11-2-1-3-12-26)14-9-10-24-13-15(14)18/h4-10,13H,1-3,11-12H2,(H,25,27).
What are the key properties of 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide has a molecular weight of 367.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide is sourced from PubChem (CID 43052952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).