ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

C22H29F2NO3 — CID 129195085

IUPACethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(C1CCCC(F)(F)C1)C2
InChIInChI=1S/C22H29F2NO3/c1-5-28-21(27)10-17-13(2)14(3)19-12-25(20(26)9-18(19)15(17)4)16-7-6-8-22(23,24)11-16/h16H,5-12H2,1-4H3
InChIKeyGCRHDYUTYNQIPQ-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.18
Rot. Bonds4

About ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (PubChem CID 129195085) has the molecular formula C22H29F2NO3 and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
PubChem CID129195085
Molecular FormulaC22H29F2NO3
Molecular Weight393.47 g/mol
Exact Mass393.21
IUPAC Nameethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(C1CCCC(F)(F)C1)C2
InChIInChI=1S/C22H29F2NO3/c1-5-28-21(27)10-17-13(2)14(3)19-12-25(20(26)9-18(19)15(17)4)16-7-6-8-22(23,24)11-16/h16H,5-12H2,1-4H3
InChIKeyGCRHDYUTYNQIPQ-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate with MolForge

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Related Compounds

ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129195079
Ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
CID 129194994
ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate
CID 129195588
4-Methyl-2-{5-[1-(3-methyl-butyl)-piperidin-2-yl]-4'-trifluoromethyl-biphenyl-3-yl}-pentanoic acid ethyl ester
CID 57666084
Ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate
CID 58148804
Ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]propanoate
CID 58148842
Methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
CID 58149048
Ethyl 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
CID 58149278
Ethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
CID 58149286
Ethyl 4-(2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)butanoate
CID 58597283
Ethyl 4-(2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate
CID 58597314
[2-(2,2,2-Trifluoro-acetyl)-1,2,3,4-tetrahydro-isoquinolin-7-yl]-acetic acid methyl ester
CID 58970310

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (CID 129195085) is ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is CCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(C1CCCC(F)(F)C1)C2.
What is the InChIKey of ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The InChIKey is GCRHDYUTYNQIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO3/c1-5-28-21(27)10-17-13(2)14(3)19-12-25(20(26)9-18(19)15(17)4)16-7-6-8-22(23,24)11-16/h16H,5-12H2,1-4H3.
What are the key properties of ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate has a molecular weight of 393.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is sourced from PubChem (CID 129195085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).