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

C24H30FNO4Si — CID 140946990

IUPACethyl (2S)-2-[2-(3-fluorophenyl)-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)c1)C(=O)C2
InChIInChI=1S/C24H30FNO4Si/c1-7-30-24(29)22(28)21-14(2)18-12-20(27)26(17-10-8-9-16(25)11-17)13-19(18)15(3)23(21)31(4,5)6/h8-11,22,28H,7,12-13H2,1-6H3/t22-/m0/s1
InChIKeyYSIOTEVFHVBBHO-QFIPXVFZSA-N
MW443.59 g/mol
LogP3.67
Rot. Bonds5

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

ethyl (2S)-2-[2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (PubChem CID 140946990) has the molecular formula C24H30FNO4Si and a molecular weight of 443.59 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
PubChem CID140946990
Molecular FormulaC24H30FNO4Si
Molecular Weight443.59 g/mol
Exact Mass443.19
IUPAC Nameethyl (2S)-2-[2-(3-fluorophenyl)-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)c1)C(=O)C2
InChIInChI=1S/C24H30FNO4Si/c1-7-30-24(29)22(28)21-14(2)18-12-20(27)26(17-10-8-9-16(25)11-17)13-19(18)15(3)23(21)31(4,5)6/h8-11,22,28H,7,12-13H2,1-6H3/t22-/m0/s1
InChIKeyYSIOTEVFHVBBHO-QFIPXVFZSA-N
XLogP3.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
CID 129187659
2-[2-(3-Fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
CID 129187660
(2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187949
2-[2-(3-Fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187950
ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129194773
Ethyl 2-[7-ethyl-2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
CID 129194774
ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
CID 129194939
ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
CID 140946955
ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
CID 140946965
ethyl (2S)-2-[2-(4,4-difluorocyclohexyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
CID 140946970
ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
CID 140946991
(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
CID 173691473

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (CID 140946990) is ethyl (2S)-2-[2-(3-fluorophenyl)-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-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[2-(3-fluorophenyl)-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)c1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The InChIKey is YSIOTEVFHVBBHO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30FNO4Si/c1-7-30-24(29)22(28)21-14(2)18-12-20(27)26(17-10-8-9-16(25)11-17)13-19(18)15(3)23(21)31(4,5)6/h8-11,22,28H,7,12-13H2,1-6H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
ethyl (2S)-2-[2-(3-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate has a molecular weight of 443.59 g/mol, XLogP of 3.67, 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-fluorophenyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 140946990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).