5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one

C18H12F2IN3O4S — CID 59519497

IUPAC5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one
SMILESCc1noc2c(F)c3c(cc12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(I)cc1F
InChIInChI=1S/C18H12F2IN3O4S/c1-8-11-7-14-16(15(20)17(11)28-22-8)23(13-5-2-9(21)6-12(13)19)18(25)24(14)29(26,27)10-3-4-10/h2,5-7,10H,3-4H2,1H3
InChIKeyNDGIETIZOMXJDW-UHFFFAOYSA-N
MW531.28 g/mol
LogP3.46
Rot. Bonds3

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

5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one (PubChem CID 59519497) has the molecular formula C18H12F2IN3O4S and a molecular weight of 531.28 g/mol. Its IUPAC name is 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one.

Molecular Properties

Compound Name5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one
PubChem CID59519497
Molecular FormulaC18H12F2IN3O4S
Molecular Weight531.28 g/mol
Exact Mass530.96
IUPAC Name5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one
SMILESCc1noc2c(F)c3c(cc12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(I)cc1F
InChIInChI=1S/C18H12F2IN3O4S/c1-8-11-7-14-16(15(20)17(11)28-22-8)23(13-5-2-9(21)6-12(13)19)18(25)24(14)29(26,27)10-3-4-10/h2,5-7,10H,3-4H2,1H3
InChIKeyNDGIETIZOMXJDW-UHFFFAOYSA-N
XLogP3.46
TPSA87.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.28
LogP ≤ 53.46
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 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The IUPAC name of 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one (CID 59519497) is 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one.
What is the SMILES notation for 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The canonical SMILES for 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one is Cc1noc2c(F)c3c(cc12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(I)cc1F.
What is the InChIKey of 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The InChIKey is NDGIETIZOMXJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2IN3O4S/c1-8-11-7-14-16(15(20)17(11)28-22-8)23(13-5-2-9(21)6-12(13)19)18(25)24(14)29(26,27)10-3-4-10/h2,5-7,10H,3-4H2,1H3.
What are the key properties of 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one has a molecular weight of 531.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropylsulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one is sourced from PubChem (CID 59519497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).