2-benzyl-8-fluoro-3-methylisoquinolin-1-one

C17H14FNO — CID 86080289

IUPAC2-benzyl-8-fluoro-3-methylisoquinolin-1-one
SMILESCc1cc2cccc(F)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H14FNO/c1-12-10-14-8-5-9-15(18)16(14)17(20)19(12)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
InChIKeyIJRMAAARBGFXQD-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.50
Rot. Bonds2

About 2-benzyl-8-fluoro-3-methylisoquinolin-1-one

2-benzyl-8-fluoro-3-methylisoquinolin-1-one (PubChem CID 86080289) has the molecular formula C17H14FNO and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-benzyl-8-fluoro-3-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-8-fluoro-3-methylisoquinolin-1-one
PubChem CID86080289
Molecular FormulaC17H14FNO
Molecular Weight267.30 g/mol
Exact Mass267.11
IUPAC Name2-benzyl-8-fluoro-3-methylisoquinolin-1-one
SMILESCc1cc2cccc(F)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H14FNO/c1-12-10-14-8-5-9-15(18)16(14)17(20)19(12)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
InChIKeyIJRMAAARBGFXQD-UHFFFAOYSA-N
XLogP3.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-5-chloro-3-methylisoquinolin-1-one
CID 170901947
ethane;8-fluoro-2-(3-fluorophenyl)-3-methylisoquinolin-1-one
CID 144810862
1-benzyl-3,6-dimethyl-2-oxopyridine-4-carboxylic acid
CID 59067461
1-[(2,6-difluorophenyl)methyl]-2-methylindole
CID 114934250
1-[(4-fluorophenyl)methyl]-2-methylindole
CID 3272016
1-benzyl-6-chloro-2-methylindole
CID 121404424
1-benzyl-4-methoxy-6-methyl-3-(trifluoromethyl)pyridin-2-one
CID 122401259
3-benzyl-4-fluoro-1H-benzimidazol-2-one
CID 83415339
1-benzyl-4,6-dimethyl-2-oxopyridine-3-carboxamide
CID 23855308
1-benzyl-3-carboxy-6-methyl-2-oxopyridin-4-olate
CID 7347203
1-benzyl-2-methyl-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 19437775
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-fluoro-3-methylisoquinolin-1-one?
The IUPAC name of 2-benzyl-8-fluoro-3-methylisoquinolin-1-one (CID 86080289) is 2-benzyl-8-fluoro-3-methylisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-8-fluoro-3-methylisoquinolin-1-one?
The canonical SMILES for 2-benzyl-8-fluoro-3-methylisoquinolin-1-one is Cc1cc2cccc(F)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-8-fluoro-3-methylisoquinolin-1-one?
The InChIKey is IJRMAAARBGFXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO/c1-12-10-14-8-5-9-15(18)16(14)17(20)19(12)11-13-6-3-2-4-7-13/h2-10H,11H2,1H3.
What are the key properties of 2-benzyl-8-fluoro-3-methylisoquinolin-1-one?
2-benzyl-8-fluoro-3-methylisoquinolin-1-one has a molecular weight of 267.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-fluoro-3-methylisoquinolin-1-one is sourced from PubChem (CID 86080289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).