7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one

C10H12FNO — CID 146551364

IUPAC7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one
SMILESCC1NCC2CC(F)=CC=C2C1=O
InChIInChI=1S/C10H12FNO/c1-6-10(13)9-3-2-8(11)4-7(9)5-12-6/h2-3,6-7,12H,4-5H2,1H3
InChIKeyHWKJUWRVAUPJJI-UHFFFAOYSA-N
MW181.21 g/mol
LogP1.35
Rot. Bonds

About 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one

7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one (PubChem CID 146551364) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one
PubChem CID146551364
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one
SMILESCC1NCC2CC(F)=CC=C2C1=O
InChIInChI=1S/C10H12FNO/c1-6-10(13)9-3-2-8(11)4-7(9)5-12-6/h2-3,6-7,12H,4-5H2,1H3
InChIKeyHWKJUWRVAUPJJI-UHFFFAOYSA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one?
The IUPAC name of 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one (CID 146551364) is 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one.
What is the SMILES notation for 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one?
The canonical SMILES for 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one is CC1NCC2CC(F)=CC=C2C1=O.
What is the InChIKey of 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one?
The InChIKey is HWKJUWRVAUPJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO/c1-6-10(13)9-3-2-8(11)4-7(9)5-12-6/h2-3,6-7,12H,4-5H2,1H3.
What are the key properties of 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one?
7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one has a molecular weight of 181.21 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-2,3,8,8a-tetrahydro-1H-isoquinolin-4-one is sourced from PubChem (CID 146551364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).