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

C20H19FINO5 — CID 129187703

IUPAC(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
SMILESCOc1c(F)cccc1N1Cc2c(C)c(I)c([C@H](O)C(=O)O)c(C)c2CC1=O
InChIInChI=1S/C20H19FINO5/c1-9-11-7-15(24)23(14-6-4-5-13(21)19(14)28-3)8-12(11)10(2)17(22)16(9)18(25)20(26)27/h4-6,18,25H,7-8H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyHWXHYBVNGYLLKB-SFHVURJKSA-N
MW499.28 g/mol
LogP3.26
Rot. Bonds4

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

(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (PubChem CID 129187703) has the molecular formula C20H19FINO5 and a molecular weight of 499.28 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
PubChem CID129187703
Molecular FormulaC20H19FINO5
Molecular Weight499.28 g/mol
Exact Mass499.03
IUPAC Name(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
SMILESCOc1c(F)cccc1N1Cc2c(C)c(I)c([C@H](O)C(=O)O)c(C)c2CC1=O
InChIInChI=1S/C20H19FINO5/c1-9-11-7-15(24)23(14-6-4-5-13(21)19(14)28-3)8-12(11)10(2)17(22)16(9)18(25)20(26)27/h4-6,18,25H,7-8H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyHWXHYBVNGYLLKB-SFHVURJKSA-N
XLogP3.26
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.28
LogP ≤ 53.26
H-Bond Donors ≤ 52
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 (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (CID 129187703) is (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid is COc1c(F)cccc1N1Cc2c(C)c(I)c([C@H](O)C(=O)O)c(C)c2CC1=O.
What is the InChIKey of (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The InChIKey is HWXHYBVNGYLLKB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19FINO5/c1-9-11-7-15(24)23(14-6-4-5-13(21)19(14)28-3)8-12(11)10(2)17(22)16(9)18(25)20(26)27/h4-6,18,25H,7-8H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid has a molecular weight of 499.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 129187703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).