1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C20H20FNO2 — CID 91319345

IUPAC1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(F)cc1)=NC(C)(C)C2
InChIInChI=1S/C20H20FNO2/c1-20(2)12-14-6-9-16(24-3)10-17(14)18(22-20)11-19(23)13-4-7-15(21)8-5-13/h4-10H,11-12H2,1-3H3
InChIKeyXTUYFRDFRQKKGI-UHFFFAOYSA-N
MW325.38 g/mol
LogP4.23
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91319345) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91319345
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(F)cc1)=NC(C)(C)C2
InChIInChI=1S/C20H20FNO2/c1-20(2)12-14-6-9-16(24-3)10-17(14)18(22-20)11-19(23)13-4-7-15(21)8-5-13/h4-10H,11-12H2,1-3H3
InChIKeyXTUYFRDFRQKKGI-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 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 91319345) is 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is COc1ccc2c(c1)C(CC(=O)c1ccc(F)cc1)=NC(C)(C)C2.
What is the InChIKey of 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is XTUYFRDFRQKKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-20(2)12-14-6-9-16(24-3)10-17(14)18(22-20)11-19(23)13-4-7-15(21)8-5-13/h4-10H,11-12H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)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 1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91319345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).