2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone

C20H20FNO2 — CID 91314657

IUPAC2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CC1=NC(C)(C)Cc2cc(F)ccc21
InChIInChI=1S/C20H20FNO2/c1-20(2)12-13-10-14(21)8-9-15(13)17(22-20)11-18(23)16-6-4-5-7-19(16)24-3/h4-10H,11-12H2,1-3H3
InChIKeyJYORMKBIHVWWLM-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.23
Rot. Bonds4

About 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone

2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone (PubChem CID 91314657) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone
PubChem CID91314657
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CC1=NC(C)(C)Cc2cc(F)ccc21
InChIInChI=1S/C20H20FNO2/c1-20(2)12-13-10-14(21)8-9-15(13)17(22-20)11-18(23)16-6-4-5-7-19(16)24-3/h4-10H,11-12H2,1-3H3
InChIKeyJYORMKBIHVWWLM-UHFFFAOYSA-N
XLogP4.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone (CID 91314657) is 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CC1=NC(C)(C)Cc2cc(F)ccc21.
What is the InChIKey of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone?
The InChIKey is JYORMKBIHVWWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-20(2)12-13-10-14(21)8-9-15(13)17(22-20)11-18(23)16-6-4-5-7-19(16)24-3/h4-10H,11-12H2,1-3H3.
What are the key properties of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone?
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone has a molecular weight of 325.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 91314657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).