8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one

C23H24F2N4O — CID 176964421

IUPAC8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(C2CCC(N3CCN(c4ccc(F)cn4)CC3)C2)cc2cccc(F)c12
InChIInChI=1S/C23H24F2N4O/c24-17-5-7-21(26-14-17)29-10-8-28(9-11-29)18-6-4-15(12-18)20-13-16-2-1-3-19(25)22(16)23(30)27-20/h1-3,5,7,13-15,18H,4,6,8-12H2,(H,27,30)
InChIKeyYMXZKSRBJIVGKL-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.66
Rot. Bonds3

About 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one

8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one (PubChem CID 176964421) has the molecular formula C23H24F2N4O and a molecular weight of 410.47 g/mol. Its IUPAC name is 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
PubChem CID176964421
Molecular FormulaC23H24F2N4O
Molecular Weight410.47 g/mol
Exact Mass410.19
IUPAC Name8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(C2CCC(N3CCN(c4ccc(F)cn4)CC3)C2)cc2cccc(F)c12
InChIInChI=1S/C23H24F2N4O/c24-17-5-7-21(26-14-17)29-10-8-28(9-11-29)18-6-4-15(12-18)20-13-16-2-1-3-19(25)22(16)23(30)27-20/h1-3,5,7,13-15,18H,4,6,8-12H2,(H,27,30)
InChIKeyYMXZKSRBJIVGKL-UHFFFAOYSA-N
XLogP3.66
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one?
The IUPAC name of 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one (CID 176964421) is 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one is O=c1[nH]c(C2CCC(N3CCN(c4ccc(F)cn4)CC3)C2)cc2cccc(F)c12.
What is the InChIKey of 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one?
The InChIKey is YMXZKSRBJIVGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O/c24-17-5-7-21(26-14-17)29-10-8-28(9-11-29)18-6-4-15(12-18)20-13-16-2-1-3-19(25)22(16)23(30)27-20/h1-3,5,7,13-15,18H,4,6,8-12H2,(H,27,30).
What are the key properties of 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one?
8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one has a molecular weight of 410.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 176964421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).