8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one

C29H25F5N6O3S — CID 166535048

About 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one

8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one (PubChem CID 166535048) has the molecular formula C29H25F5N6O3S and a molecular weight of 632.62 g/mol. Its IUPAC name is 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one.

Molecular Properties

• Compound Name: 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one
• PubChem CID: 166535048
• Molecular Formula: C29H25F5N6O3S
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.16
• IUPAC Name: 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)c6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SCC2(CCC2)C3)CC1
• InChI: InChI=1S/C29H25F5N6O3S/c1-2-18(41)38-6-8-39(9-7-38)25-14-10-15(29(32,33)34)19(20-16(30)11-17(31)21-22(20)36-26(42)35-21)24-23(14)40(27(43)37-25)12-28(13-44-24)4-3-5-28/h2,10-11H,1,3-9,12-13H2,(H2,35,36,42)
• InChIKey: XWAKXVSCRNZWCQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one?

The IUPAC name of 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one (CID 166535048) is 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one.

What is the SMILES notation for 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one?

The canonical SMILES for 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5c(F)cc(F)c6[nH]c(=O)[nH]c56)c(C(F)(F)F)cc24)SCC2(CCC2)C3)CC1.

What is the InChIKey of 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one?

The InChIKey is XWAKXVSCRNZWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N6O3S/c1-2-18(41)38-6-8-39(9-7-38)25-14-10-15(29(32,33)34)19(20-16(30)11-17(31)21-22(20)36-26(42)35-21)24-23(14)40(27(43)37-25)12-28(13-44-24)4-3-5-28/h2,10-11H,1,3-9,12-13H2,(H2,35,36,42).

What are the key properties of 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one?

8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one has a molecular weight of 632.62 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5,7-difluoro-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-12,1'-cyclobutane]-2-one is sourced from PubChem (CID 166535048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).