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

C15H16FNO3 — CID 25155270

IUPACmethyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate
SMILESC=CCN1CC(CC(=O)OC)c2cccc(F)c2C1=O
InChIInChI=1S/C15H16FNO3/c1-3-7-17-9-10(8-13(18)20-2)11-5-4-6-12(16)14(11)15(17)19/h3-6,10H,1,7-9H2,2H3
InChIKeyUUWOHPLOFPXDQF-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.11
Rot. Bonds4

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

methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate (PubChem CID 25155270) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate
PubChem CID25155270
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Namemethyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate
SMILESC=CCN1CC(CC(=O)OC)c2cccc(F)c2C1=O
InChIInChI=1S/C15H16FNO3/c1-3-7-17-9-10(8-13(18)20-2)11-5-4-6-12(16)14(11)15(17)19/h3-6,10H,1,7-9H2,2H3
InChIKeyUUWOHPLOFPXDQF-UHFFFAOYSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate?
The IUPAC name of methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate (CID 25155270) is methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate is C=CCN1CC(CC(=O)OC)c2cccc(F)c2C1=O.
What is the InChIKey of methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate?
The InChIKey is UUWOHPLOFPXDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-3-7-17-9-10(8-13(18)20-2)11-5-4-6-12(16)14(11)15(17)19/h3-6,10H,1,7-9H2,2H3.
What are the key properties of methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate?
methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate has a molecular weight of 277.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-fluoro-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinolin-4-yl)acetate is sourced from PubChem (CID 25155270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).