methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate

C13H14FNO3 — CID 25155271

IUPACmethyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate
SMILESCOC(=O)CC1CN(C)C(=O)c2c(F)cccc21
InChIInChI=1S/C13H14FNO3/c1-15-7-8(6-11(16)18-2)9-4-3-5-10(14)12(9)13(15)17/h3-5,8H,6-7H2,1-2H3
InChIKeyMATUNLFXRMUQMM-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.56
Rot. Bonds2

About methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate

methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate (PubChem CID 25155271) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate
PubChem CID25155271
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate
SMILESCOC(=O)CC1CN(C)C(=O)c2c(F)cccc21
InChIInChI=1S/C13H14FNO3/c1-15-7-8(6-11(16)18-2)9-4-3-5-10(14)12(9)13(15)17/h3-5,8H,6-7H2,1-2H3
InChIKeyMATUNLFXRMUQMM-UHFFFAOYSA-N
XLogP1.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate?
The IUPAC name of methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate (CID 25155271) is methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate is COC(=O)CC1CN(C)C(=O)c2c(F)cccc21.
What is the InChIKey of methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate?
The InChIKey is MATUNLFXRMUQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-15-7-8(6-11(16)18-2)9-4-3-5-10(14)12(9)13(15)17/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate?
methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate has a molecular weight of 251.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-fluoro-2-methyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate is sourced from PubChem (CID 25155271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).