[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C21H18FNO4 — CID 40766177

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCc3ccccc3C2)oc2c(F)cccc12
InChIInChI=1S/C21H18FNO4/c1-13-16-7-4-8-17(22)20(16)27-19(13)21(25)26-12-18(24)23-10-9-14-5-2-3-6-15(14)11-23/h2-8H,9-12H2,1H3
InChIKeyYQHVWHCCMWCXCG-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.62
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 40766177) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID40766177
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCc3ccccc3C2)oc2c(F)cccc12
InChIInChI=1S/C21H18FNO4/c1-13-16-7-4-8-17(22)20(16)27-19(13)21(25)26-12-18(24)23-10-9-14-5-2-3-6-15(14)11-23/h2-8H,9-12H2,1H3
InChIKeyYQHVWHCCMWCXCG-UHFFFAOYSA-N
XLogP3.62
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803650
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506393
(7-fluoro-3-methyl-1-benzofuran-2-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 42290505
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728854
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194015
pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43021599
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669374
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2481637

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 40766177) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCc3ccccc3C2)oc2c(F)cccc12.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YQHVWHCCMWCXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-13-16-7-4-8-17(22)20(16)27-19(13)21(25)26-12-18(24)23-10-9-14-5-2-3-6-15(14)11-23/h2-8H,9-12H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40766177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).