5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one

C9H8FNO — CID 172533493

IUPAC5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCC=C2C(F)=CC=CC12
InChIInChI=1S/C9H8FNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-4,7H,5H2,(H,11,12)
InChIKeyWKWCQOVHNYTMCD-UHFFFAOYSA-N
MW165.17 g/mol
LogP1.08
Rot. Bonds

About 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one

5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one (PubChem CID 172533493) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one
PubChem CID172533493
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCC=C2C(F)=CC=CC12
InChIInChI=1S/C9H8FNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-4,7H,5H2,(H,11,12)
InChIKeyWKWCQOVHNYTMCD-UHFFFAOYSA-N
XLogP1.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one (CID 172533493) is 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one is O=C1NCC=C2C(F)=CC=CC12.
What is the InChIKey of 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one?
The InChIKey is WKWCQOVHNYTMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-4,7H,5H2,(H,11,12).
What are the key properties of 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one?
5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one has a molecular weight of 165.17 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,8a-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 172533493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).