3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one

C19H26FNO2 — CID 118947384

IUPAC3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCc3ccc(F)cc3C2)OC1=O
InChIInChI=1S/C19H26FNO2/c1-3-19(4-2)12-17(23-18(19)22)8-10-21-9-7-14-5-6-16(20)11-15(14)13-21/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3
InChIKeyCIFWGLUEYBSOCJ-UHFFFAOYSA-N
MW319.42 g/mol
LogP3.70
Rot. Bonds5

About 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one

3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one (PubChem CID 118947384) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one
PubChem CID118947384
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Name3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCc3ccc(F)cc3C2)OC1=O
InChIInChI=1S/C19H26FNO2/c1-3-19(4-2)12-17(23-18(19)22)8-10-21-9-7-14-5-6-16(20)11-15(14)13-21/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3
InChIKeyCIFWGLUEYBSOCJ-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one (CID 118947384) is 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CCc3ccc(F)cc3C2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one?
The InChIKey is CIFWGLUEYBSOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-3-19(4-2)12-17(23-18(19)22)8-10-21-9-7-14-5-6-16(20)11-15(14)13-21/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one?
3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one has a molecular weight of 319.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxolan-2-one is sourced from PubChem (CID 118947384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).