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

C22H23FINO5 — CID 140946955

IUPACethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(c1cccc(F)c1OC)C(=O)C2
InChIInChI=1S/C22H23FINO5/c1-5-30-22(28)20(27)18-11(2)13-9-17(26)25(10-14(13)12(3)19(18)24)16-8-6-7-15(23)21(16)29-4/h6-8,20,27H,5,9-10H2,1-4H3/t20-/m0/s1
InChIKeyUBPJIYGDYVSDME-FQEVSTJZSA-N
MW527.33 g/mol
LogP3.74
Rot. Bonds5

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

ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (PubChem CID 140946955) has the molecular formula C22H23FINO5 and a molecular weight of 527.33 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
PubChem CID140946955
Molecular FormulaC22H23FINO5
Molecular Weight527.33 g/mol
Exact Mass527.06
IUPAC Nameethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(c1cccc(F)c1OC)C(=O)C2
InChIInChI=1S/C22H23FINO5/c1-5-30-22(28)20(27)18-11(2)13-9-17(26)25(10-14(13)12(3)19(18)24)16-8-6-7-15(23)21(16)29-4/h6-8,20,27H,5,9-10H2,1-4H3/t20-/m0/s1
InChIKeyUBPJIYGDYVSDME-FQEVSTJZSA-N
XLogP3.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (CID 140946955) is ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(c1cccc(F)c1OC)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The InChIKey is UBPJIYGDYVSDME-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FINO5/c1-5-30-22(28)20(27)18-11(2)13-9-17(26)25(10-14(13)12(3)19(18)24)16-8-6-7-15(23)21(16)29-4/h6-8,20,27H,5,9-10H2,1-4H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
ethyl (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate has a molecular weight of 527.33 g/mol, XLogP of 3.74, 5 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)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 140946955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).