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

C16H19FN2O2 — CID 21100493

IUPAC5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CCN2CCCC2CO)cc2c(F)cccc12
InChIInChI=1S/C16H19FN2O2/c17-15-5-1-4-13-14(15)9-11(18-16(13)21)6-8-19-7-2-3-12(19)10-20/h1,4-5,9,12,20H,2-3,6-8,10H2,(H,18,21)
InChIKeyQDQCDVPCOAKWTE-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.67
Rot. Bonds4

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

5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one (PubChem CID 21100493) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one
PubChem CID21100493
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(CCN2CCCC2CO)cc2c(F)cccc12
InChIInChI=1S/C16H19FN2O2/c17-15-5-1-4-13-14(15)9-11(18-16(13)21)6-8-19-7-2-3-12(19)10-20/h1,4-5,9,12,20H,2-3,6-8,10H2,(H,18,21)
InChIKeyQDQCDVPCOAKWTE-UHFFFAOYSA-N
XLogP1.67
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.67
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-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one (CID 21100493) is 5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one is O=c1[nH]c(CCN2CCCC2CO)cc2c(F)cccc12.
What is the InChIKey of 5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one?
The InChIKey is QDQCDVPCOAKWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-15-5-1-4-13-14(15)9-11(18-16(13)21)6-8-19-7-2-3-12(19)10-20/h1,4-5,9,12,20H,2-3,6-8,10H2,(H,18,21).
What are the key properties of 5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one?
5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one has a molecular weight of 290.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 21100493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).