7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

C9H10FNO — CID 154210590

IUPAC7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2CC=C(F)C=C12
InChIInChI=1S/C9H10FNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h2,5-6H,1,3-4H2,(H,11,12)
InChIKeyUHYWOHNBTPAVNH-UHFFFAOYSA-N
MW167.18 g/mol
LogP1.31
Rot. Bonds

About 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (PubChem CID 154210590) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
PubChem CID154210590
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2CC=C(F)C=C12
InChIInChI=1S/C9H10FNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h2,5-6H,1,3-4H2,(H,11,12)
InChIKeyUHYWOHNBTPAVNH-UHFFFAOYSA-N
XLogP1.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (CID 154210590) is 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is O=C1NCCC2CC=C(F)C=C12.
What is the InChIKey of 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is UHYWOHNBTPAVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h2,5-6H,1,3-4H2,(H,11,12).
What are the key properties of 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 167.18 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 154210590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).