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

C23H21FN4O2 — CID 176964704

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

6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile (PubChem CID 176964704) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile
• PubChem CID: 176964704
• Molecular Formula: C23H21FN4O2
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.16
• IUPAC Name: 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile
• SMILES: N#Cc1ccc(OC2CN([C@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)C2)nc1
• InChI: 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)/t16-,18+/m1/s1
• InChIKey: MSMLPZDKRJEJGZ-AEFFLSMTSA-N
• XLogP: 3.33
• TPSA: 82.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile?

The IUPAC name of 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile (CID 176964704) is 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile?

The canonical SMILES for 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile is N#Cc1ccc(OC2CN([C@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)C2)nc1.

What is the InChIKey of 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile?

The InChIKey is MSMLPZDKRJEJGZ-AEFFLSMTSA-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)/t16-,18+/m1/s1.

What are the key properties of 6-[1-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile?

6-[1-[(1S,3R)-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-[(1S,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]azetidin-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 176964704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).