N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide

C20H18FN3O5 — CID 146626697

IUPACN-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(OCC3COCCO3)ncc(F)c2c1)c1ncccc1O
InChIInChI=1S/C20H18FN3O5/c21-16-9-23-20(29-11-13-10-27-6-7-28-13)14-4-3-12(8-15(14)16)24-19(26)18-17(25)2-1-5-22-18/h1-5,8-9,13,25H,6-7,10-11H2,(H,24,26)
InChIKeyAVCHEXLXHCWRDN-UHFFFAOYSA-N
MW399.38 g/mol
LogP2.52
Rot. Bonds5

About N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide

N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 146626697) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID146626697
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC NameN-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(OCC3COCCO3)ncc(F)c2c1)c1ncccc1O
InChIInChI=1S/C20H18FN3O5/c21-16-9-23-20(29-11-13-10-27-6-7-28-13)14-4-3-12(8-15(14)16)24-19(26)18-17(25)2-1-5-22-18/h1-5,8-9,13,25H,6-7,10-11H2,(H,24,26)
InChIKeyAVCHEXLXHCWRDN-UHFFFAOYSA-N
XLogP2.52
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide (CID 146626697) is N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide is O=C(Nc1ccc2c(OCC3COCCO3)ncc(F)c2c1)c1ncccc1O.
What is the InChIKey of N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is AVCHEXLXHCWRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c21-16-9-23-20(29-11-13-10-27-6-7-28-13)14-4-3-12(8-15(14)16)24-19(26)18-17(25)2-1-5-22-18/h1-5,8-9,13,25H,6-7,10-11H2,(H,24,26).
What are the key properties of N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 399.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 146626697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).