3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one

C15H9FI2N2O — CID 3497178

IUPAC3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one
SMILESO=c1c2cc(I)cc(I)c2ncn1Cc1ccccc1F
InChIInChI=1S/C15H9FI2N2O/c16-12-4-2-1-3-9(12)7-20-8-19-14-11(15(20)21)5-10(17)6-13(14)18/h1-6,8H,7H2
InChIKeyLNYAKZNABVBGAE-UHFFFAOYSA-N
MW506.06 g/mol
LogP3.79
Rot. Bonds2

About 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one

3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one (PubChem CID 3497178) has the molecular formula C15H9FI2N2O and a molecular weight of 506.06 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one
PubChem CID3497178
Molecular FormulaC15H9FI2N2O
Molecular Weight506.06 g/mol
Exact Mass505.88
IUPAC Name3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one
SMILESO=c1c2cc(I)cc(I)c2ncn1Cc1ccccc1F
InChIInChI=1S/C15H9FI2N2O/c16-12-4-2-1-3-9(12)7-20-8-19-14-11(15(20)21)5-10(17)6-13(14)18/h1-6,8H,7H2
InChIKeyLNYAKZNABVBGAE-UHFFFAOYSA-N
XLogP3.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.06
LogP ≤ 53.79
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 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one (CID 3497178) is 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one is O=c1c2cc(I)cc(I)c2ncn1Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one?
The InChIKey is LNYAKZNABVBGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FI2N2O/c16-12-4-2-1-3-9(12)7-20-8-19-14-11(15(20)21)5-10(17)6-13(14)18/h1-6,8H,7H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one?
3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one has a molecular weight of 506.06 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-6,8-diiodoquinazolin-4-one is sourced from PubChem (CID 3497178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).