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

C15H18FN3O2 — CID 22931226

IUPAC5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCN(CCO)CC2)cc2c(F)cccc12
InChIInChI=1S/C15H18FN3O2/c16-13-3-1-2-11-12(13)10-14(17-15(11)21)19-6-4-18(5-7-19)8-9-20/h1-3,10,20H,4-9H2,(H,17,21)
InChIKeyHXXBRZXZMPPPGL-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.78
Rot. Bonds3

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

5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one (PubChem CID 22931226) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one
PubChem CID22931226
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCN(CCO)CC2)cc2c(F)cccc12
InChIInChI=1S/C15H18FN3O2/c16-13-3-1-2-11-12(13)10-14(17-15(11)21)19-6-4-18(5-7-19)8-9-20/h1-3,10,20H,4-9H2,(H,17,21)
InChIKeyHXXBRZXZMPPPGL-UHFFFAOYSA-N
XLogP0.78
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one?
The IUPAC name of 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one (CID 22931226) is 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one is O=c1[nH]c(N2CCN(CCO)CC2)cc2c(F)cccc12.
What is the InChIKey of 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one?
The InChIKey is HXXBRZXZMPPPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c16-13-3-1-2-11-12(13)10-14(17-15(11)21)19-6-4-18(5-7-19)8-9-20/h1-3,10,20H,4-9H2,(H,17,21).
What are the key properties of 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one?
5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one has a molecular weight of 291.33 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 22931226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).