5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

C21H19F2N3O3 — CID 146627147

IUPAC5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(F)c2c(OCC3CCOCC3)nccc2c1)c1ccc(F)cn1
InChIInChI=1S/C21H19F2N3O3/c22-15-1-2-18(25-11-15)20(27)26-16-9-14-3-6-24-21(19(14)17(23)10-16)29-12-13-4-7-28-8-5-13/h1-3,6,9-11,13H,4-5,7-8,12H2,(H,26,27)
InChIKeyHQRYSWSCPIKLII-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.97
Rot. Bonds5

About 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146627147) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146627147
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(F)c2c(OCC3CCOCC3)nccc2c1)c1ccc(F)cn1
InChIInChI=1S/C21H19F2N3O3/c22-15-1-2-18(25-11-15)20(27)26-16-9-14-3-6-24-21(19(14)17(23)10-16)29-12-13-4-7-28-8-5-13/h1-3,6,9-11,13H,4-5,7-8,12H2,(H,26,27)
InChIKeyHQRYSWSCPIKLII-UHFFFAOYSA-N
XLogP3.97
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (CID 146627147) is 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is O=C(Nc1cc(F)c2c(OCC3CCOCC3)nccc2c1)c1ccc(F)cn1.
What is the InChIKey of 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is HQRYSWSCPIKLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c22-15-1-2-18(25-11-15)20(27)26-16-9-14-3-6-24-21(19(14)17(23)10-16)29-12-13-4-7-28-8-5-13/h1-3,6,9-11,13H,4-5,7-8,12H2,(H,26,27).
What are the key properties of 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146627147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).