2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one

C20H20FNO — CID 22290558

IUPAC2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)C1=NC(C)(C)Cc2cc(F)ccc21
InChIInChI=1S/C20H20FNO/c1-13(19(23)14-7-5-4-6-8-14)18-17-10-9-16(21)11-15(17)12-20(2,3)22-18/h4-11,13H,12H2,1-3H3
InChIKeyPIAJHMQDYPPACD-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.47
Rot. Bonds3

About 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one

2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one (PubChem CID 22290558) has the molecular formula C20H20FNO and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
PubChem CID22290558
Molecular FormulaC20H20FNO
Molecular Weight309.38 g/mol
Exact Mass309.15
IUPAC Name2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)C1=NC(C)(C)Cc2cc(F)ccc21
InChIInChI=1S/C20H20FNO/c1-13(19(23)14-7-5-4-6-8-14)18-17-10-9-16(21)11-15(17)12-20(2,3)22-18/h4-11,13H,12H2,1-3H3
InChIKeyPIAJHMQDYPPACD-UHFFFAOYSA-N
XLogP4.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one (CID 22290558) is 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)C1=NC(C)(C)Cc2cc(F)ccc21.
What is the InChIKey of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one?
The InChIKey is PIAJHMQDYPPACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO/c1-13(19(23)14-7-5-4-6-8-14)18-17-10-9-16(21)11-15(17)12-20(2,3)22-18/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one?
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one has a molecular weight of 309.38 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 22290558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).