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

C25H32FNO5Si — CID 140946991

IUPACethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-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)c1OC)C(=O)C2
InChIInChI=1S/C25H32FNO5Si/c1-8-32-25(30)22(29)21-14(2)16-12-20(28)27(19-11-9-10-18(26)23(19)31-4)13-17(16)15(3)24(21)33(5,6)7/h9-11,22,29H,8,12-13H2,1-7H3/t22-/m0/s1
InChIKeySEIFTLGQNCRFPB-QFIPXVFZSA-N
MW473.62 g/mol
LogP3.68
Rot. Bonds6

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

ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (PubChem CID 140946991) has the molecular formula C25H32FNO5Si and a molecular weight of 473.62 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
PubChem CID140946991
Molecular FormulaC25H32FNO5Si
Molecular Weight473.62 g/mol
Exact Mass473.20
IUPAC Nameethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-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)c1OC)C(=O)C2
InChIInChI=1S/C25H32FNO5Si/c1-8-32-25(30)22(29)21-14(2)16-12-20(28)27(19-11-9-10-18(26)23(19)31-4)13-17(16)15(3)24(21)33(5,6)7/h9-11,22,29H,8,12-13H2,1-7H3/t22-/m0/s1
InChIKeySEIFTLGQNCRFPB-QFIPXVFZSA-N
XLogP3.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (CID 140946991) is ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-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-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-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)c1OC)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The InChIKey is SEIFTLGQNCRFPB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32FNO5Si/c1-8-32-25(30)22(29)21-14(2)16-12-20(28)27(19-11-9-10-18(26)23(19)31-4)13-17(16)15(3)24(21)33(5,6)7/h9-11,22,29H,8,12-13H2,1-7H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate has a molecular weight of 473.62 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 140946991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).