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

C20H18FN3O4 — CID 146626670

IUPACN-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(F)c2c(OCC3COCCO3)nccc2c1)c1ccccn1
InChIInChI=1S/C20H18FN3O4/c21-16-10-14(24-19(25)17-3-1-2-5-22-17)9-13-4-6-23-20(18(13)16)28-12-15-11-26-7-8-27-15/h1-6,9-10,15H,7-8,11-12H2,(H,24,25)
InChIKeyQQGLVRVTSFZILO-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.82
Rot. Bonds5

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

N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146626670) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146626670
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC NameN-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(F)c2c(OCC3COCCO3)nccc2c1)c1ccccn1
InChIInChI=1S/C20H18FN3O4/c21-16-10-14(24-19(25)17-3-1-2-5-22-17)9-13-4-6-23-20(18(13)16)28-12-15-11-26-7-8-27-15/h1-6,9-10,15H,7-8,11-12H2,(H,24,25)
InChIKeyQQGLVRVTSFZILO-UHFFFAOYSA-N
XLogP2.82
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide (CID 146626670) is N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide is O=C(Nc1cc(F)c2c(OCC3COCCO3)nccc2c1)c1ccccn1.
What is the InChIKey of N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is QQGLVRVTSFZILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-16-10-14(24-19(25)17-3-1-2-5-22-17)9-13-4-6-23-20(18(13)16)28-12-15-11-26-7-8-27-15/h1-6,9-10,15H,7-8,11-12H2,(H,24,25).
What are the key properties of N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 383.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,4-dioxan-2-ylmethoxy)-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146626670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).