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

C20H20FNO3 — CID 110607358

IUPAC1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccccc1F)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C20H20FNO3/c21-17-6-2-1-4-14(17)5-3-7-20(23)22-9-8-15-10-18-19(25-13-24-18)11-16(15)12-22/h1-2,4,6,10-11H,3,5,7-9,12-13H2
InChIKeyOVDBUQDBKQQEOF-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.46
Rot. Bonds4

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

1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one (PubChem CID 110607358) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
PubChem CID110607358
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccccc1F)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C20H20FNO3/c21-17-6-2-1-4-14(17)5-3-7-20(23)22-9-8-15-10-18-19(25-13-24-18)11-16(15)12-22/h1-2,4,6,10-11H,3,5,7-9,12-13H2
InChIKeyOVDBUQDBKQQEOF-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione
CID 110607362
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
2-(2-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110726106
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 110611599
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one
CID 110409632
3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one
CID 110616125
9-(2-fluorophenyl)-1-piperidin-1-ylnonan-1-one
CID 171353148
(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 110616132
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 42195492
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
CID 3982950
2-(2-fluorophenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727603
2-[3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]benzoic acid
CID 120550145

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one?
The IUPAC name of 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one (CID 110607358) is 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one?
The canonical SMILES for 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one is O=C(CCCc1ccccc1F)N1CCc2cc3c(cc2C1)OCO3.
What is the InChIKey of 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one?
The InChIKey is OVDBUQDBKQQEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c21-17-6-2-1-4-14(17)5-3-7-20(23)22-9-8-15-10-18-19(25-13-24-18)11-16(15)12-22/h1-2,4,6,10-11H,3,5,7-9,12-13H2.
What are the key properties of 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one?
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one has a molecular weight of 341.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one is sourced from PubChem (CID 110607358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).