2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone

C20H20FNO3 — CID 110727497

IUPAC2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
SMILESCC1c2cc3c(cc2CCN1C(=O)Cc1cccc(F)c1)OCCO3
InChIInChI=1S/C20H20FNO3/c1-13-17-12-19-18(24-7-8-25-19)11-15(17)5-6-22(13)20(23)10-14-3-2-4-16(21)9-14/h2-4,9,11-13H,5-8,10H2,1H3
InChIKeyPJDUHLKKRPKOCV-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.29
Rot. Bonds2

About 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone

2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone (PubChem CID 110727497) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
PubChem CID110727497
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
SMILESCC1c2cc3c(cc2CCN1C(=O)Cc1cccc(F)c1)OCCO3
InChIInChI=1S/C20H20FNO3/c1-13-17-12-19-18(24-7-8-25-19)11-15(17)5-6-22(13)20(23)10-14-3-2-4-16(21)9-14/h2-4,9,11-13H,5-8,10H2,1H3
InChIKeyPJDUHLKKRPKOCV-UHFFFAOYSA-N
XLogP3.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone (CID 110727497) is 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone is CC1c2cc3c(cc2CCN1C(=O)Cc1cccc(F)c1)OCCO3.
What is the InChIKey of 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone?
The InChIKey is PJDUHLKKRPKOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-13-17-12-19-18(24-7-8-25-19)11-15(17)5-6-22(13)20(23)10-14-3-2-4-16(21)9-14/h2-4,9,11-13H,5-8,10H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone?
2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone has a molecular weight of 341.38 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone is sourced from PubChem (CID 110727497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).