6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H24FN5O — CID 176964831

IUPAC6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN([C@@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)nc1
InChIInChI=1S/C24H24FN5O/c25-19-4-2-17-12-22(28-24(31)21(17)13-19)18-3-5-20(11-18)29-7-9-30(10-8-29)23-6-1-16(14-26)15-27-23/h1-2,4,6,12-13,15,18,20H,3,5,7-11H2,(H,28,31)/t18-,20-/m1/s1
InChIKeyYQVZQJSWOXWFCL-UYAOXDASSA-N
MW417.49 g/mol
LogP3.39
Rot. Bonds3

About 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 176964831) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID176964831
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN([C@@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)nc1
InChIInChI=1S/C24H24FN5O/c25-19-4-2-17-12-22(28-24(31)21(17)13-19)18-3-5-20(11-18)29-7-9-30(10-8-29)23-6-1-16(14-26)15-27-23/h1-2,4,6,12-13,15,18,20H,3,5,7-11H2,(H,28,31)/t18-,20-/m1/s1
InChIKeyYQVZQJSWOXWFCL-UYAOXDASSA-N
XLogP3.39
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 176964831) is 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN([C@@H]3CC[C@@H](c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)nc1.
What is the InChIKey of 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YQVZQJSWOXWFCL-UYAOXDASSA-N. The full InChI is InChI=1S/C24H24FN5O/c25-19-4-2-17-12-22(28-24(31)21(17)13-19)18-3-5-20(11-18)29-7-9-30(10-8-29)23-6-1-16(14-26)15-27-23/h1-2,4,6,12-13,15,18,20H,3,5,7-11H2,(H,28,31)/t18-,20-/m1/s1.
What are the key properties of 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 176964831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).