6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile

C23H21FN4O2 — CID 176964767

IUPAC6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1ccc(OC2CN(C3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)C2)nc1
InChIInChI=1S/C23H21FN4O2/c24-17-4-2-15-8-21(27-23(29)20(15)9-17)16-3-5-18(7-16)28-12-19(13-28)30-22-6-1-14(10-25)11-26-22/h1-2,4,6,8-9,11,16,18-19H,3,5,7,12-13H2,(H,27,29)
InChIKeyMSMLPZDKRJEJGZ-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.33
Rot. Bonds4

About 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile

6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile (PubChem CID 176964767) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile
PubChem CID176964767
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1ccc(OC2CN(C3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)C2)nc1
InChIInChI=1S/C23H21FN4O2/c24-17-4-2-15-8-21(27-23(29)20(15)9-17)16-3-5-18(7-16)28-12-19(13-28)30-22-6-1-14(10-25)11-26-22/h1-2,4,6,8-9,11,16,18-19H,3,5,7,12-13H2,(H,27,29)
InChIKeyMSMLPZDKRJEJGZ-UHFFFAOYSA-N
XLogP3.33
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile (CID 176964767) is 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile is N#Cc1ccc(OC2CN(C3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)C2)nc1.
What is the InChIKey of 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile?
The InChIKey is MSMLPZDKRJEJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-17-4-2-15-8-21(27-23(29)20(15)9-17)16-3-5-18(7-16)28-12-19(13-28)30-22-6-1-14(10-25)11-26-22/h1-2,4,6,8-9,11,16,18-19H,3,5,7,12-13H2,(H,27,29).
What are the key properties of 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile?
6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 176964767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).