3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one

C32H38F4N4O4Si — CID 174050315

About 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one

3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one (PubChem CID 174050315) has the molecular formula C32H38F4N4O4Si and a molecular weight of 646.76 g/mol. Its IUPAC name is 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one.

Molecular Properties

• Compound Name: 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one
• PubChem CID: 174050315
• Molecular Formula: C32H38F4N4O4Si
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.26
• IUPAC Name: 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one
• SMILES: CC(C)(C)[Si](C)(C)OC1CC2(CCN3c4cc(OCc5ccc(Oc6ccnc(C(F)(F)F)c6)c(F)c5)nc(=O)n4CC3C2)C1
• InChI: InChI=1S/C32H38F4N4O4Si/c1-30(2,3)45(4,5)44-23-16-31(17-23)9-11-39-21(15-31)18-40-28(39)14-27(38-29(40)41)42-19-20-6-7-25(24(33)12-20)43-22-8-10-37-26(13-22)32(34,35)36/h6-8,10,12-14,21,23H,9,11,15-19H2,1-5H3
• InChIKey: KMGGJLUCQFHNNS-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one?

The IUPAC name of 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one (CID 174050315) is 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one.

What is the SMILES notation for 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one?

The canonical SMILES for 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one is CC(C)(C)[Si](C)(C)OC1CC2(CCN3c4cc(OCc5ccc(Oc6ccnc(C(F)(F)F)c6)c(F)c5)nc(=O)n4CC3C2)C1.

What is the InChIKey of 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one?

The InChIKey is KMGGJLUCQFHNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4N4O4Si/c1-30(2,3)45(4,5)44-23-16-31(17-23)9-11-39-21(15-31)18-40-28(39)14-27(38-29(40)41)42-19-20-6-7-25(24(33)12-20)43-22-8-10-37-26(13-22)32(34,35)36/h6-8,10,12-14,21,23H,9,11,15-19H2,1-5H3.

What are the key properties of 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one?

3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one has a molecular weight of 646.76 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one is sourced from PubChem (CID 174050315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).