3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide

C20H19FN4O4 — CID 146626671

IUPAC3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1cc(F)c2c(OCC3COCCO3)nccc2c1
InChIInChI=1S/C20H19FN4O4/c21-15-9-13(25-19(26)18-16(22)2-1-4-23-18)8-12-3-5-24-20(17(12)15)29-11-14-10-27-6-7-28-14/h1-5,8-9,14H,6-7,10-11,22H2,(H,25,26)
InChIKeyLCSRLVUHVFNITP-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.40
Rot. Bonds5

About 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide

3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146626671) 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)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146626671
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
SMILESNc1cccnc1C(=O)Nc1cc(F)c2c(OCC3COCCO3)nccc2c1
InChIInChI=1S/C20H19FN4O4/c21-15-9-13(25-19(26)18-16(22)2-1-4-23-18)8-12-3-5-24-20(17(12)15)29-11-14-10-27-6-7-28-14/h1-5,8-9,14H,6-7,10-11,22H2,(H,25,26)
InChIKeyLCSRLVUHVFNITP-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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide (CID 146626671) is 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide is Nc1cccnc1C(=O)Nc1cc(F)c2c(OCC3COCCO3)nccc2c1.
What is the InChIKey of 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is LCSRLVUHVFNITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-15-9-13(25-19(26)18-16(22)2-1-4-23-18)8-12-3-5-24-20(17(12)15)29-11-14-10-27-6-7-28-14/h1-5,8-9,14H,6-7,10-11,22H2,(H,25,26).
What are the key properties of 3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
3-amino-N-[1-(1,4-dioxan-2-ylmethoxy)-8-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)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146626671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).