5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one

C15H17FN2O2 — CID 21100496

IUPAC5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CCN2CCC(O)C2)cc2c(F)cccc12
InChIInChI=1S/C15H17FN2O2/c16-14-3-1-2-12-13(14)8-10(17-15(12)20)4-6-18-7-5-11(19)9-18/h1-3,8,11,19H,4-7,9H2,(H,17,20)
InChIKeyMKTLBKICOOSZPB-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.28
Rot. Bonds3

About 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one

5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one (PubChem CID 21100496) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one
PubChem CID21100496
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CCN2CCC(O)C2)cc2c(F)cccc12
InChIInChI=1S/C15H17FN2O2/c16-14-3-1-2-12-13(14)8-10(17-15(12)20)4-6-18-7-5-11(19)9-18/h1-3,8,11,19H,4-7,9H2,(H,17,20)
InChIKeyMKTLBKICOOSZPB-UHFFFAOYSA-N
XLogP1.28
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one (CID 21100496) is 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one is O=c1[nH]c(CCN2CCC(O)C2)cc2c(F)cccc12.
What is the InChIKey of 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one?
The InChIKey is MKTLBKICOOSZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c16-14-3-1-2-12-13(14)8-10(17-15(12)20)4-6-18-7-5-11(19)9-18/h1-3,8,11,19H,4-7,9H2,(H,17,20).
What are the key properties of 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one?
5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one has a molecular weight of 276.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 21100496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).