N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide

C21H20FN3O4 — CID 146630096

IUPACN-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(OCC3CCOCC3)ncc(F)c2c1)c1ncccc1O
InChIInChI=1S/C21H20FN3O4/c22-17-11-24-21(29-12-13-5-8-28-9-6-13)15-4-3-14(10-16(15)17)25-20(27)19-18(26)2-1-7-23-19/h1-4,7,10-11,13,26H,5-6,8-9,12H2,(H,25,27)
InChIKeyNQJFSWOFABCYDF-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.53
Rot. Bonds5

About N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide

N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 146630096) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID146630096
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC NameN-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(OCC3CCOCC3)ncc(F)c2c1)c1ncccc1O
InChIInChI=1S/C21H20FN3O4/c22-17-11-24-21(29-12-13-5-8-28-9-6-13)15-4-3-14(10-16(15)17)25-20(27)19-18(26)2-1-7-23-19/h1-4,7,10-11,13,26H,5-6,8-9,12H2,(H,25,27)
InChIKeyNQJFSWOFABCYDF-UHFFFAOYSA-N
XLogP3.53
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide (CID 146630096) is N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide is O=C(Nc1ccc2c(OCC3CCOCC3)ncc(F)c2c1)c1ncccc1O.
What is the InChIKey of N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is NQJFSWOFABCYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c22-17-11-24-21(29-12-13-5-8-28-9-6-13)15-4-3-14(10-16(15)17)25-20(27)19-18(26)2-1-7-23-19/h1-4,7,10-11,13,26H,5-6,8-9,12H2,(H,25,27).
What are the key properties of N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 146630096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).