8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C26H22F4N6O4S — CID 166535059

About 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166535059) has the molecular formula C26H22F4N6O4S and a molecular weight of 590.56 g/mol. Its IUPAC name is 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 166535059
• Molecular Formula: C26H22F4N6O4S
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.14
• IUPAC Name: 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SCC(O)C3)CC1
• InChI: InChI=1S/C26H22F4N6O4S/c1-2-17(38)34-5-7-35(8-6-34)23-14-9-15(26(28,29)30)18(13-3-4-16(27)20-19(13)31-24(39)32-20)22-21(14)36(25(40)33-23)10-12(37)11-41-22/h2-4,9,12,37H,1,5-8,10-11H2,(H2,31,32,39)
• InChIKey: PSFJGKDZLYDJIJ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166535059) is 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SCC(O)C3)CC1.

What is the InChIKey of 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is PSFJGKDZLYDJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O4S/c1-2-17(38)34-5-7-35(8-6-34)23-14-9-15(26(28,29)30)18(13-3-4-16(27)20-19(13)31-24(39)32-20)22-21(14)36(25(40)33-23)10-12(37)11-41-22/h2-4,9,12,37H,1,5-8,10-11H2,(H2,31,32,39).

What are the key properties of 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 590.56 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 166535059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).