2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone

C19H18FNO — CID 91061337

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc(F)cc2)=N1
InChIInChI=1S/C19H18FNO/c1-19(2)12-14-5-3-4-6-16(14)17(21-19)11-18(22)13-7-9-15(20)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyKQLOLGBNKWXHKL-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.22
Rot. Bonds3

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone (PubChem CID 91061337) has the molecular formula C19H18FNO and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone
PubChem CID91061337
Molecular FormulaC19H18FNO
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc(F)cc2)=N1
InChIInChI=1S/C19H18FNO/c1-19(2)12-14-5-3-4-6-16(14)17(21-19)11-18(22)13-7-9-15(20)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyKQLOLGBNKWXHKL-UHFFFAOYSA-N
XLogP4.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone (CID 91061337) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone is CC1(C)Cc2ccccc2C(CC(=O)c2ccc(F)cc2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone?
The InChIKey is KQLOLGBNKWXHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO/c1-19(2)12-14-5-3-4-6-16(14)17(21-19)11-18(22)13-7-9-15(20)10-8-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone has a molecular weight of 295.36 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 91061337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).