5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one

C26H30F2IN3O5SSi — CID 59519458

IUPAC5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-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)C1(CCO[Si](C)(C)C(C)(C)C)CC1)c(=O)n3-c1ccc(I)cc1F
InChIInChI=1S/C26H30F2IN3O5SSi/c1-15-17-14-20-22(21(28)23(17)37-30-15)31(19-8-7-16(29)13-18(19)27)24(33)32(20)38(34,35)26(9-10-26)11-12-36-39(5,6)25(2,3)4/h7-8,13-14H,9-12H2,1-6H3
InChIKeyJQIQPVIFTMPDOH-UHFFFAOYSA-N
MW689.60 g/mol
LogP6.25
Rot. Bonds7

About 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one

5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one (PubChem CID 59519458) has the molecular formula C26H30F2IN3O5SSi and a molecular weight of 689.60 g/mol. Its IUPAC name is 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one.

Molecular Properties

Compound Name5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one
PubChem CID59519458
Molecular FormulaC26H30F2IN3O5SSi
Molecular Weight689.60 g/mol
Exact Mass689.07
IUPAC Name5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-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)C1(CCO[Si](C)(C)C(C)(C)C)CC1)c(=O)n3-c1ccc(I)cc1F
InChIInChI=1S/C26H30F2IN3O5SSi/c1-15-17-14-20-22(21(28)23(17)37-30-15)31(19-8-7-16(29)13-18(19)27)24(33)32(20)38(34,35)26(9-10-26)11-12-36-39(5,6)25(2,3)4/h7-8,13-14H,9-12H2,1-6H3
InChIKeyJQIQPVIFTMPDOH-UHFFFAOYSA-N
XLogP6.25
TPSA96.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The IUPAC name of 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one (CID 59519458) is 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one.
What is the SMILES notation for 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The canonical SMILES for 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-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)C1(CCO[Si](C)(C)C(C)(C)C)CC1)c(=O)n3-c1ccc(I)cc1F.
What is the InChIKey of 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The InChIKey is JQIQPVIFTMPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2IN3O5SSi/c1-15-17-14-20-22(21(28)23(17)37-30-15)31(19-8-7-16(29)13-18(19)27)24(33)32(20)38(34,35)26(9-10-26)11-12-36-39(5,6)25(2,3)4/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one has a molecular weight of 689.60 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]sulfonyl-8-fluoro-7-(2-fluoro-4-iodophenyl)-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one is sourced from PubChem (CID 59519458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).