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

C20H19FN4O4 — CID 146627126

IUPAC3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc2c(OCC3COCCO3)ncc(F)c2c1
InChIInChI=1S/C20H19FN4O4/c21-16-9-24-20(29-11-13-10-27-6-7-28-13)14-4-3-12(8-15(14)16)25-19(26)18-17(22)2-1-5-23-18/h1-5,8-9,13H,6-7,10-11,22H2,(H,25,26)
InChIKeyOAPIADZKCKNWON-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.40
Rot. Bonds5

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

3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146627126) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146627126
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1ccc2c(OCC3COCCO3)ncc(F)c2c1
InChIInChI=1S/C20H19FN4O4/c21-16-9-24-20(29-11-13-10-27-6-7-28-13)14-4-3-12(8-15(14)16)25-19(26)18-17(22)2-1-5-23-18/h1-5,8-9,13H,6-7,10-11,22H2,(H,25,26)
InChIKeyOAPIADZKCKNWON-UHFFFAOYSA-N
XLogP2.40
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

4-Methoxypyrido [4,3-alpha]phenazine-11-carboxylic acid (2-dimethylamino-ethyl)-amide
CID 9842573
2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)phenyl]pyridine-4-carboxamide
CID 90461225
2-(2-fluoropropan-2-yl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxy-3-pyridinyl)phenyl]pyridine-4-carboxamide
CID 90461515
N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 117610082
N-[2-(cyclobutylmethylcarbamoyl)-6-(2-hydroxyethoxy)-3-pyridinyl]quinoline-4-carboxamide
CID 71546834
N-[2-(cyclobutylmethylcarbamoyl)-6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]quinoline-4-carboxamide
CID 71546835
US10167279, Example 283
CID 134609401
US10167279, Example 281
CID 134609416
US10167279, Example 277
CID 134609511
US10167279, Example 209
CID 134609618
US10167279, Example 272
CID 134609636
US10167279, Example 262
CID 134609681

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide (CID 146627126) is 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide is Nc1cccnc1C(=O)Nc1ccc2c(OCC3COCCO3)ncc(F)c2c1.
What is the InChIKey of 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is OAPIADZKCKNWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-16-9-24-20(29-11-13-10-27-6-7-28-13)14-4-3-12(8-15(14)16)25-19(26)18-17(22)2-1-5-23-18/h1-5,8-9,13H,6-7,10-11,22H2,(H,25,26).
What are the key properties of 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-4-fluoroisoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146627126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).