tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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

C49H61F4N5O4Si — CID 175974739

About tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 175974739) has the molecular formula C49H61F4N5O4Si and a molecular weight of 888.14 g/mol. Its IUPAC name is tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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: 175974739
• Molecular Formula: C49H61F4N5O4Si
• Molecular Weight: 888.14 g/mol
• Exact Mass: 887.44
• IUPAC Name: tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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@H](F)C4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C49H61F4N5O4Si/c1-28(2)63(29(3)4,30(5)6)22-19-35-37(51)18-15-31-13-11-14-36(38(31)35)39-41(52)43-40(44(60-10)42(39)53)45(55-46(54-43)61-27-49-20-12-21-57(49)24-32(50)23-49)56-25-33-16-17-34(26-56)58(33)47(59)62-48(7,8)9/h11,13-15,18,28-30,32-34H,12,16-17,20-21,23-27H2,1-10H3/t32-,33?,34?,49+/m1/s1
• InChIKey: VOPRAGNGGFFCTC-BHKXXRLGSA-N
• XLogP: 10.99
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.14
LogP ≤ 5	10.99
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 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 175974739) is tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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@H](F)C4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 VOPRAGNGGFFCTC-BHKXXRLGSA-N. The full InChI is InChI=1S/C49H61F4N5O4Si/c1-28(2)63(29(3)4,30(5)6)22-19-35-37(51)18-15-31-13-11-14-36(38(31)35)39-41(52)43-40(44(60-10)42(39)53)45(55-46(54-43)61-27-49-20-12-21-57(49)24-32(50)23-49)56-25-33-16-17-34(26-56)58(33)47(59)62-48(7,8)9/h11,13-15,18,28-30,32-34H,12,16-17,20-21,23-27H2,1-10H3/t32-,33?,34?,49+/m1/s1.

What are the key properties of tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 888.14 g/mol, XLogP of 10.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 175974739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).