ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate

C24H35F2NO4Si — CID 140946965

IUPACethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1[Si](C)(C)C)CN(C1CCCC(F)(F)C1)C(=O)C2
InChIInChI=1S/C24H35F2NO4Si/c1-7-31-23(30)21(29)20-14(2)17-11-19(28)27(16-9-8-10-24(25,26)12-16)13-18(17)15(3)22(20)32(4,5)6/h16,21,29H,7-13H2,1-6H3/t16?,21-/m0/s1
InChIKeyMMMZHQXHIUMJNW-MRNPHLECSA-N
MW467.63 g/mol
LogP3.91
Rot. Bonds5

About ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate

ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (PubChem CID 140946965) has the molecular formula C24H35F2NO4Si and a molecular weight of 467.63 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
PubChem CID140946965
Molecular FormulaC24H35F2NO4Si
Molecular Weight467.63 g/mol
Exact Mass467.23
IUPAC Nameethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1[Si](C)(C)C)CN(C1CCCC(F)(F)C1)C(=O)C2
InChIInChI=1S/C24H35F2NO4Si/c1-7-31-23(30)21(29)20-14(2)17-11-19(28)27(16-9-8-10-24(25,26)12-16)13-18(17)15(3)22(20)32(4,5)6/h16,21,29H,7-13H2,1-6H3/t16?,21-/m0/s1
InChIKeyMMMZHQXHIUMJNW-MRNPHLECSA-N
XLogP3.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (CID 140946965) is ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1[Si](C)(C)C)CN(C1CCCC(F)(F)C1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The InChIKey is MMMZHQXHIUMJNW-MRNPHLECSA-N. The full InChI is InChI=1S/C24H35F2NO4Si/c1-7-31-23(30)21(29)20-14(2)17-11-19(28)27(16-9-8-10-24(25,26)12-16)13-18(17)15(3)22(20)32(4,5)6/h16,21,29H,7-13H2,1-6H3/t16?,21-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate has a molecular weight of 467.63 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 140946965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).