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

C21H21FN4O3 — CID 146627143

IUPAC3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1cc(F)c2c(OCC3CCOCC3)nccc2c1
InChIInChI=1S/C21H21FN4O3/c22-16-11-15(26-20(27)19-17(23)2-1-6-24-19)10-14-3-7-25-21(18(14)16)29-12-13-4-8-28-9-5-13/h1-3,6-7,10-11,13H,4-5,8-9,12,23H2,(H,26,27)
InChIKeyMACMIDRWHIIHIH-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.41
Rot. Bonds5

About 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide

3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146627143) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146627143
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1cc(F)c2c(OCC3CCOCC3)nccc2c1
InChIInChI=1S/C21H21FN4O3/c22-16-11-15(26-20(27)19-17(23)2-1-6-24-19)10-14-3-7-25-21(18(14)16)29-12-13-4-8-28-9-5-13/h1-3,6-7,10-11,13H,4-5,8-9,12,23H2,(H,26,27)
InChIKeyMACMIDRWHIIHIH-UHFFFAOYSA-N
XLogP3.41
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide (CID 146627143) is 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is Nc1cccnc1C(=O)Nc1cc(F)c2c(OCC3CCOCC3)nccc2c1.
What is the InChIKey of 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is MACMIDRWHIIHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c22-16-11-15(26-20(27)19-17(23)2-1-6-24-19)10-14-3-7-25-21(18(14)16)29-12-13-4-8-28-9-5-13/h1-3,6-7,10-11,13H,4-5,8-9,12,23H2,(H,26,27).
What are the key properties of 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide?
3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[8-fluoro-1-(oxan-4-ylmethoxy)isoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146627143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).