8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione

C29H24F4N6O4S — CID 166535052

About 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione

8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione (PubChem CID 166535052) has the molecular formula C29H24F4N6O4S and a molecular weight of 628.61 g/mol. Its IUPAC name is 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione.

Molecular Properties

• Compound Name: 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione
• PubChem CID: 166535052
• Molecular Formula: C29H24F4N6O4S
• Molecular Weight: 628.61 g/mol
• Exact Mass: 628.15
• IUPAC Name: 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SCC2(CC(=O)C2)C3)CC1
• InChI: InChI=1S/C29H24F4N6O4S/c1-2-19(41)37-5-7-38(8-6-37)25-16-9-17(29(31,32)33)20(15-3-4-18(30)22-21(15)34-26(42)35-22)24-23(16)39(27(43)36-25)12-28(13-44-24)10-14(40)11-28/h2-4,9H,1,5-8,10-13H2,(H2,34,35,42)
• InChIKey: ZRQUJYOMZTXXQT-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
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)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione?

The IUPAC name of 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione (CID 166535052) is 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione.

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

The canonical SMILES for 8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SCC2(CC(=O)C2)C3)CC1.

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

The InChIKey is ZRQUJYOMZTXXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O4S/c1-2-19(41)37-5-7-38(8-6-37)25-16-9-17(29(31,32)33)20(15-3-4-18(30)22-21(15)34-26(42)35-22)24-23(16)39(27(43)36-25)12-28(13-44-24)10-14(40)11-28/h2-4,9H,1,5-8,10-13H2,(H2,34,35,42).

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

8-(7-fluoro-2-oxo-1,3-dihydrobenzimidazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione has a molecular weight of 628.61 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 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)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,3'-cyclobutane]-1',2-dione is sourced from PubChem (CID 166535052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).