tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C49H66F4N4O3Si2 — CID 171478952

About tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171478952) has the molecular formula C49H66F4N4O3Si2 and a molecular weight of 891.26 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171478952
• Molecular Formula: C49H66F4N4O3Si2
• Molecular Weight: 891.26 g/mol
• Exact Mass: 890.46
• IUPAC Name: tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(F)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C49H66F4N4O3Si2/c1-27(2)61(28(3)4,29(5)6)21-20-37-40(50)19-16-33-22-36(60-62(30(7)8,31(9)10)32(11)12)23-38(42(33)37)43-41(51)24-39-45(44(43)52)54-47(53)55-46(39)56-25-34-17-18-35(26-56)57(34)48(58)59-49(13,14)15/h16,19,22-24,27-32,34-35H,17-18,25-26H2,1-15H3/t34-,35+
• InChIKey: IPWZFSXYSLTLEK-HJWAMQHWSA-N
• XLogP: 13.72
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.26
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171478952) is tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)[Si](C#Cc1c(F)ccc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(-c3c(F)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(F)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IPWZFSXYSLTLEK-HJWAMQHWSA-N. The full InChI is InChI=1S/C49H66F4N4O3Si2/c1-27(2)61(28(3)4,29(5)6)21-20-37-40(50)19-16-33-22-36(60-62(30(7)8,31(9)10)32(11)12)23-38(42(33)37)43-41(51)24-39-45(44(43)52)54-47(53)55-46(39)56-25-34-17-18-35(26-56)57(34)48(58)59-49(13,14)15/h16,19,22-24,27-32,34-35H,17-18,25-26H2,1-15H3/t34-,35+.

What are the key properties of tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 891.26 g/mol, XLogP of 13.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[2,6,8-trifluoro-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]-3-tri(propan-2-yl)silyloxynaphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171478952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).