2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone

C19H18FNO3 — CID 110727603

IUPAC2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
SMILESCC1Cc2cc3c(cc2CN1C(=O)Cc1ccccc1F)OCO3
InChIInChI=1S/C19H18FNO3/c1-12-6-14-7-17-18(24-11-23-17)8-15(14)10-21(12)19(22)9-13-4-2-3-5-16(13)20/h2-5,7-8,12H,6,9-11H2,1H3
InChIKeyVKHPXLJVAUNZOH-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.07
Rot. Bonds2

About 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone

2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone (PubChem CID 110727603) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
PubChem CID110727603
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
SMILESCC1Cc2cc3c(cc2CN1C(=O)Cc1ccccc1F)OCO3
InChIInChI=1S/C19H18FNO3/c1-12-6-14-7-17-18(24-11-23-17)8-15(14)10-21(12)19(22)9-13-4-2-3-5-16(13)20/h2-5,7-8,12H,6,9-11H2,1H3
InChIKeyVKHPXLJVAUNZOH-UHFFFAOYSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone with MolForge

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Related Compounds

3,3-dimethyl-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-1-one
CID 110727602
2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727590
(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727582
cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727575
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
CID 110607358
1-(2,4-dimethylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110707809
1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110635928
2-(2-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662366
2-[2-(3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]benzamide
CID 167758045
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110671110

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone (CID 110727603) is 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone is CC1Cc2cc3c(cc2CN1C(=O)Cc1ccccc1F)OCO3.
What is the InChIKey of 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone?
The InChIKey is VKHPXLJVAUNZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-12-6-14-7-17-18(24-11-23-17)8-15(14)10-21(12)19(22)9-13-4-2-3-5-16(13)20/h2-5,7-8,12H,6,9-11H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone?
2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone has a molecular weight of 327.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone is sourced from PubChem (CID 110727603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).