[2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate

C22H23FINO3 — CID 122603931

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate
SMILESCC(=O)OCc1c(I)cccc1N1CCc2cc(C(C)(C)C)cc(F)c2C1=O
InChIInChI=1S/C22H23FINO3/c1-13(26)28-12-16-18(24)6-5-7-19(16)25-9-8-14-10-15(22(2,3)4)11-17(23)20(14)21(25)27/h5-7,10-11H,8-9,12H2,1-4H3
InChIKeyAIQCWLIVFUIVLN-UHFFFAOYSA-N
MW495.33 g/mol
LogP4.99
Rot. Bonds3

About [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate (PubChem CID 122603931) has the molecular formula C22H23FINO3 and a molecular weight of 495.33 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate
PubChem CID122603931
Molecular FormulaC22H23FINO3
Molecular Weight495.33 g/mol
Exact Mass495.07
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate
SMILESCC(=O)OCc1c(I)cccc1N1CCc2cc(C(C)(C)C)cc(F)c2C1=O
InChIInChI=1S/C22H23FINO3/c1-13(26)28-12-16-18(24)6-5-7-19(16)25-9-8-14-10-15(22(2,3)4)11-17(23)20(14)21(25)27/h5-7,10-11H,8-9,12H2,1-4H3
InChIKeyAIQCWLIVFUIVLN-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate (CID 122603931) is [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate is CC(=O)OCc1c(I)cccc1N1CCc2cc(C(C)(C)C)cc(F)c2C1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate?
The InChIKey is AIQCWLIVFUIVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FINO3/c1-13(26)28-12-16-18(24)6-5-7-19(16)25-9-8-14-10-15(22(2,3)4)11-17(23)20(14)21(25)27/h5-7,10-11H,8-9,12H2,1-4H3.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate has a molecular weight of 495.33 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-iodophenyl]methyl acetate is sourced from PubChem (CID 122603931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).