[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C21H24FNO4 — CID 8567524

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)oc2c(F)cccc12
InChIInChI=1S/C21H24FNO4/c1-13-15-8-4-9-16(22)20(15)27-19(13)21(25)26-12-18(24)23-11-5-7-14-6-2-3-10-17(14)23/h4,8-9,14,17H,2-3,5-7,10-12H2,1H3/t14-,17-/m1/s1
InChIKeyWKGIZBOPCAGQIE-RHSMWYFYSA-N
MW373.42 g/mol
LogP4.22
Rot. Bonds3

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8567524) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8567524
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)oc2c(F)cccc12
InChIInChI=1S/C21H24FNO4/c1-13-15-8-4-9-16(22)20(15)27-19(13)21(25)26-12-18(24)23-11-5-7-14-6-2-3-10-17(14)23/h4,8-9,14,17H,2-3,5-7,10-12H2,1H3/t14-,17-/m1/s1
InChIKeyWKGIZBOPCAGQIE-RHSMWYFYSA-N
XLogP4.22
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8849070
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766177
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825474
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203426
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506393
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289408
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669374
(7-fluoro-3-methyl-1-benzofuran-2-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948028
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43026736
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579335
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197855

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8567524) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCC[C@H]3CCCC[C@H]32)oc2c(F)cccc12.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is WKGIZBOPCAGQIE-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-13-15-8-4-9-16(22)20(15)27-19(13)21(25)26-12-18(24)23-11-5-7-14-6-2-3-10-17(14)23/h4,8-9,14,17H,2-3,5-7,10-12H2,1H3/t14-,17-/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8567524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).