1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C19H24FNO — CID 91138069

IUPAC1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C19H24FNO/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyIAPVVDKPNNWKRL-UHFFFAOYSA-N
MW301.40 g/mol
LogP4.49
Rot. Bonds3

About 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91138069) has the molecular formula C19H24FNO and a molecular weight of 301.40 g/mol. Its IUPAC name is 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91138069
Molecular FormulaC19H24FNO
Molecular Weight301.40 g/mol
Exact Mass301.18
IUPAC Name1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C19H24FNO/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3
InChIKeyIAPVVDKPNNWKRL-UHFFFAOYSA-N
XLogP4.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 91138069) is 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CC1(C)Cc2ccc(F)cc2C(CC(=O)C2CCCCC2)=N1.
What is the InChIKey of 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is IAPVVDKPNNWKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO/c1-19(2)12-14-8-9-15(20)10-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 301.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91138069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).