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

C21H21FINO4 — CID 129194939

IUPACethyl (2S)-2-[2-(3-fluorophenyl)-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)c1)C(=O)C2
InChIInChI=1S/C21H21FINO4/c1-4-28-21(27)20(26)18-11(2)15-9-17(25)24(10-16(15)12(3)19(18)23)14-7-5-6-13(22)8-14/h5-8,20,26H,4,9-10H2,1-3H3/t20-/m0/s1
InChIKeyOALOOBASEBXOMF-FQEVSTJZSA-N
MW497.30 g/mol
LogP3.73
Rot. Bonds4

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

ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (PubChem CID 129194939) has the molecular formula C21H21FINO4 and a molecular weight of 497.30 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
PubChem CID129194939
Molecular FormulaC21H21FINO4
Molecular Weight497.30 g/mol
Exact Mass497.05
IUPAC Nameethyl (2S)-2-[2-(3-fluorophenyl)-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)c1)C(=O)C2
InChIInChI=1S/C21H21FINO4/c1-4-28-21(27)20(26)18-11(2)15-9-17(25)24(10-16(15)12(3)19(18)23)14-7-5-6-13(22)8-14/h5-8,20,26H,4,9-10H2,1-3H3/t20-/m0/s1
InChIKeyOALOOBASEBXOMF-FQEVSTJZSA-N
XLogP3.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (CID 129194939) is ethyl (2S)-2-[2-(3-fluorophenyl)-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-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[2-(3-fluorophenyl)-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)c1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The InChIKey is OALOOBASEBXOMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21FINO4/c1-4-28-21(27)20(26)18-11(2)15-9-17(25)24(10-16(15)12(3)19(18)23)14-7-5-6-13(22)8-14/h5-8,20,26H,4,9-10H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate has a molecular weight of 497.30 g/mol, XLogP of 3.73, 4 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)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 129194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).