tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C53H68F3N5O6Si — CID 175924023

About tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175924023) has the molecular formula C53H68F3N5O6Si and a molecular weight of 956.24 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175924023
• Molecular Formula: C53H68F3N5O6Si
• Molecular Weight: 956.24 g/mol
• Exact Mass: 955.49
• IUPAC Name: tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2ccc3c(N4C[C@@H]5CC[C@](COC)(C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4C/C(=C\F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C53H68F3N5O6Si/c1-33(2)68(34(3)4,35(5)6)22-18-41-44(55)16-13-37-23-39(66-32-64-11)24-43(45(37)41)40-14-15-42-47(46(40)56)57-49(65-31-52-19-12-21-60(52)27-36(25-52)26-54)58-48(42)59-28-38-17-20-53(29-59,30-63-10)61(38)50(62)67-51(7,8)9/h13-16,23-24,26,33-35,38H,12,17,19-21,25,27-32H2,1-11H3/b36-26-/t38-,52?,53+/m0/s1
• InChIKey: ISTPBABYMKOJCJ-AQWCPSJDSA-N
• XLogP: 11.36
• TPSA: 98.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.24
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175924023) is tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2ccc3c(N4C[C@@H]5CC[C@](COC)(C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4C/C(=C\F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ISTPBABYMKOJCJ-AQWCPSJDSA-N. The full InChI is InChI=1S/C53H68F3N5O6Si/c1-33(2)68(34(3)4,35(5)6)22-18-41-44(55)16-13-37-23-39(66-32-64-11)24-43(45(37)41)40-14-15-42-47(46(40)56)57-49(65-31-52-19-12-21-60(52)27-36(25-52)26-54)58-48(42)59-28-38-17-20-53(29-59,30-63-10)61(38)50(62)67-51(7,8)9/h13-16,23-24,26,33-35,38H,12,17,19-21,25,27-32H2,1-11H3/b36-26-/t38-,52?,53+/m0/s1.

What are the key properties of tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 956.24 g/mol, XLogP of 11.36, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175924023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).