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

C50H61F4N5O4Si — CID 175974548

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

tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175974548) has the molecular formula C50H61F4N5O4Si and a molecular weight of 900.15 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175974548
• Molecular Formula: C50H61F4N5O4Si
• Molecular Weight: 900.15 g/mol
• Exact Mass: 899.44
• IUPAC Name: tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1c(F)c(-c2cccc3ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c23)c(F)c2nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C50H61F4N5O4Si/c1-29(2)64(30(3)4,31(5)6)22-19-36-38(52)18-15-33-13-11-14-37(39(33)36)40-42(53)44-41(45(61-10)43(40)54)46(57-26-34-16-17-35(27-57)59(34)48(60)63-49(7,8)9)56-47(55-44)62-28-50-20-12-21-58(50)25-32(23-50)24-51/h11,13-15,18,24,29-31,34-35H,12,16-17,20-21,23,25-28H2,1-10H3/b32-24-/t34-,35+,50-/m0/s1
• InChIKey: YDQODEPCWQYGQM-FAQZDERLSA-N
• XLogP: 11.50
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.15
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175974548) is tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1c(F)c(-c2cccc3ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c23)c(F)c2nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c12.

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

The InChIKey is YDQODEPCWQYGQM-FAQZDERLSA-N. The full InChI is InChI=1S/C50H61F4N5O4Si/c1-29(2)64(30(3)4,31(5)6)22-19-36-38(52)18-15-33-13-11-14-37(39(33)36)40-42(53)44-41(45(61-10)43(40)54)46(57-26-34-16-17-35(27-57)59(34)48(60)63-49(7,8)9)56-47(55-44)62-28-50-20-12-21-58(50)25-32(23-50)24-51/h11,13-15,18,24,29-31,34-35H,12,16-17,20-21,23,25-28H2,1-10H3/b32-24-/t34-,35+,50-/m0/s1.

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

tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 900.15 g/mol, XLogP of 11.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[6,8-difluoro-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-5-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175974548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).