3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one

C18H16FIN2O — CID 162386106

IUPAC3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one
SMILESCCc1nc2cc(F)c(I)cc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C18H16FIN2O/c1-4-17-21-15-9-13(19)14(20)8-12(15)18(23)22(17)16-7-5-6-10(2)11(16)3/h5-9H,4H2,1-3H3
InChIKeyVJMRUROGYURUQW-UHFFFAOYSA-N
MW422.24 g/mol
LogP4.31
Rot. Bonds2

About 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one

3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one (PubChem CID 162386106) has the molecular formula C18H16FIN2O and a molecular weight of 422.24 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one
PubChem CID162386106
Molecular FormulaC18H16FIN2O
Molecular Weight422.24 g/mol
Exact Mass422.03
IUPAC Name3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one
SMILESCCc1nc2cc(F)c(I)cc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C18H16FIN2O/c1-4-17-21-15-9-13(19)14(20)8-12(15)18(23)22(17)16-7-5-6-10(2)11(16)3/h5-9H,4H2,1-3H3
InChIKeyVJMRUROGYURUQW-UHFFFAOYSA-N
XLogP4.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 54.31
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-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one?
The IUPAC name of 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one (CID 162386106) is 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one?
The canonical SMILES for 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one is CCc1nc2cc(F)c(I)cc2c(=O)n1-c1cccc(C)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one?
The InChIKey is VJMRUROGYURUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FIN2O/c1-4-17-21-15-9-13(19)14(20)8-12(15)18(23)22(17)16-7-5-6-10(2)11(16)3/h5-9H,4H2,1-3H3.
What are the key properties of 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one?
3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one has a molecular weight of 422.24 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-2-ethyl-7-fluoro-6-iodoquinazolin-4-one is sourced from PubChem (CID 162386106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).