ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C20H20FNO4 — CID 69037826

IUPACethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(OCc3cccc(F)c3)ccc2C1=O
InChIInChI=1S/C20H20FNO4/c1-2-25-19(23)12-22-9-8-15-11-17(6-7-18(15)20(22)24)26-13-14-4-3-5-16(21)10-14/h3-7,10-11H,2,8-9,12-13H2,1H3
InChIKeyYMBCBJHYJRADDZ-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.97
Rot. Bonds6

About ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 69037826) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID69037826
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Nameethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(OCc3cccc(F)c3)ccc2C1=O
InChIInChI=1S/C20H20FNO4/c1-2-25-19(23)12-22-9-8-15-11-17(6-7-18(15)20(22)24)26-13-14-4-3-5-16(21)10-14/h3-7,10-11H,2,8-9,12-13H2,1H3
InChIKeyYMBCBJHYJRADDZ-UHFFFAOYSA-N
XLogP2.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate with MolForge

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Related Compounds

(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 69038301
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
CID 142613400
methyl 2-[5-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetate
CID 10019439
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89240022
ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 69035867
ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate
CID 23525929
[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl] carbamate
CID 69292957
2-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanamide
CID 11302300
7-[(3-fluorophenyl)methoxy]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 11152264
2-[5-[(3-fluorophenyl)methoxy]-1,3-dioxoisoindol-2-yl]acetonitrile
CID 10149651
N-[1-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propan-2-yl]acetamide
CID 57280943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 69037826) is ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(OCc3cccc(F)c3)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is YMBCBJHYJRADDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-2-25-19(23)12-22-9-8-15-11-17(6-7-18(15)20(22)24)26-13-14-4-3-5-16(21)10-14/h3-7,10-11H,2,8-9,12-13H2,1H3.
What are the key properties of ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 357.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 69037826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).