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

C18H23FN2O3 — CID 167654521

IUPACN-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
SMILESCCNC(=O)CN1CCc2cc(OCC(=CF)CC)ccc2C1=O
InChIInChI=1S/C18H23FN2O3/c1-3-13(10-19)12-24-15-5-6-16-14(9-15)7-8-21(18(16)23)11-17(22)20-4-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,20,22)
InChIKeyMJFLYNTXFPIBNT-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.46
Rot. Bonds7

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

N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide (PubChem CID 167654521) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
PubChem CID167654521
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC NameN-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide
SMILESCCNC(=O)CN1CCc2cc(OCC(=CF)CC)ccc2C1=O
InChIInChI=1S/C18H23FN2O3/c1-3-13(10-19)12-24-15-5-6-16-14(9-15)7-8-21(18(16)23)11-17(22)20-4-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,20,22)
InChIKeyMJFLYNTXFPIBNT-UHFFFAOYSA-N
XLogP2.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide?
The IUPAC name of N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide (CID 167654521) is N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide?
The canonical SMILES for N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide is CCNC(=O)CN1CCc2cc(OCC(=CF)CC)ccc2C1=O.
What is the InChIKey of N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide?
The InChIKey is MJFLYNTXFPIBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-3-13(10-19)12-24-15-5-6-16-14(9-15)7-8-21(18(16)23)11-17(22)20-4-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,20,22).
What are the key properties of N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide?
N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide has a molecular weight of 334.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[6-[2-(fluoromethylidene)butoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetamide is sourced from PubChem (CID 167654521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).