8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one

C21H18F2IN3O4S — CID 59636626

IUPAC8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one
SMILESCCCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c(F)c4onc(C)c4cc32)CC1
InChIInChI=1S/C21H18F2IN3O4S/c1-3-6-21(7-8-21)32(29,30)27-16-10-13-11(2)25-31-19(13)17(23)18(16)26(20(27)28)15-5-4-12(24)9-14(15)22/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyQKJDJRFKNMCCRG-UHFFFAOYSA-N
MW573.36 g/mol
LogP4.64
Rot. Bonds5

About 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one

8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one (PubChem CID 59636626) has the molecular formula C21H18F2IN3O4S and a molecular weight of 573.36 g/mol. Its IUPAC name is 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one.

Molecular Properties

Compound Name8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one
PubChem CID59636626
Molecular FormulaC21H18F2IN3O4S
Molecular Weight573.36 g/mol
Exact Mass573.00
IUPAC Name8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one
SMILESCCCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c(F)c4onc(C)c4cc32)CC1
InChIInChI=1S/C21H18F2IN3O4S/c1-3-6-21(7-8-21)32(29,30)27-16-10-13-11(2)25-31-19(13)17(23)18(16)26(20(27)28)15-5-4-12(24)9-14(15)22/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeyQKJDJRFKNMCCRG-UHFFFAOYSA-N
XLogP4.64
TPSA87.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one?
The IUPAC name of 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one (CID 59636626) is 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one.
What is the SMILES notation for 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one?
The canonical SMILES for 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one is CCCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c(F)c4onc(C)c4cc32)CC1.
What is the InChIKey of 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one?
The InChIKey is QKJDJRFKNMCCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2IN3O4S/c1-3-6-21(7-8-21)32(29,30)27-16-10-13-11(2)25-31-19(13)17(23)18(16)26(20(27)28)15-5-4-12(24)9-14(15)22/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one?
8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one has a molecular weight of 573.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methyl-5-(1-propylcyclopropyl)sulfonylimidazo[4,5-f][1,2]benzoxazol-6-one is sourced from PubChem (CID 59636626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).