3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide

C17H21FN2O3 — CID 167672008

IUPAC3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESCCC(=CF)COc1ccc2c(c1)CCN(CCC(N)=O)C2=O
InChIInChI=1S/C17H21FN2O3/c1-2-12(10-18)11-23-14-3-4-15-13(9-14)5-7-20(17(15)22)8-6-16(19)21/h3-4,9-10H,2,5-8,11H2,1H3,(H2,19,21)
InChIKeyAECWMQXAIJNMII-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.20
Rot. Bonds7

About 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide

3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (PubChem CID 167672008) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
PubChem CID167672008
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESCCC(=CF)COc1ccc2c(c1)CCN(CCC(N)=O)C2=O
InChIInChI=1S/C17H21FN2O3/c1-2-12(10-18)11-23-14-3-4-15-13(9-14)5-7-20(17(15)22)8-6-16(19)21/h3-4,9-10H,2,5-8,11H2,1H3,(H2,19,21)
InChIKeyAECWMQXAIJNMII-UHFFFAOYSA-N
XLogP2.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The IUPAC name of 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (CID 167672008) is 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.
What is the SMILES notation for 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The canonical SMILES for 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is CCC(=CF)COc1ccc2c(c1)CCN(CCC(N)=O)C2=O.
What is the InChIKey of 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The InChIKey is AECWMQXAIJNMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-2-12(10-18)11-23-14-3-4-15-13(9-14)5-7-20(17(15)22)8-6-16(19)21/h3-4,9-10H,2,5-8,11H2,1H3,(H2,19,21).
What are the key properties of 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide has a molecular weight of 320.36 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is sourced from PubChem (CID 167672008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).