2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde

C18H15FIN3O2 — CID 86673715

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ncc2c1
InChIInChI=1S/C18H15FIN3O2/c1-18(2,3)11-6-10-8-22-23(17(25)15(10)13(19)7-11)16-12(9-24)14(20)4-5-21-16/h4-9H,1-3H3
InChIKeyUUTZZGJEFLZQAK-UHFFFAOYSA-N
MW451.24 g/mol
LogP3.63
Rot. Bonds2

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde (PubChem CID 86673715) has the molecular formula C18H15FIN3O2 and a molecular weight of 451.24 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde
PubChem CID86673715
Molecular FormulaC18H15FIN3O2
Molecular Weight451.24 g/mol
Exact Mass451.02
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ncc2c1
InChIInChI=1S/C18H15FIN3O2/c1-18(2,3)11-6-10-8-22-23(17(25)15(10)13(19)7-11)16-12(9-24)14(20)4-5-21-16/h4-9H,1-3H3
InChIKeyUUTZZGJEFLZQAK-UHFFFAOYSA-N
XLogP3.63
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.24
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde?
The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde (CID 86673715) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde.
What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde?
The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde is CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ncc2c1.
What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde?
The InChIKey is UUTZZGJEFLZQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FIN3O2/c1-18(2,3)11-6-10-8-22-23(17(25)15(10)13(19)7-11)16-12(9-24)14(20)4-5-21-16/h4-9H,1-3H3.
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde?
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde has a molecular weight of 451.24 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde is sourced from PubChem (CID 86673715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).