tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C41H48Cl2F2N4O2Si — CID 174150784

About tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 174150784) has the molecular formula C41H48Cl2F2N4O2Si and a molecular weight of 765.85 g/mol. Its IUPAC name is tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 174150784
• Molecular Formula: C41H48Cl2F2N4O2Si
• Molecular Weight: 765.85 g/mol
• Exact Mass: 764.29
• IUPAC Name: tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(Cl)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C41H48Cl2F2N4O2Si/c1-22(2)52(23(3)4,24(5)6)16-15-29-33(44)14-11-26-17-25(7)18-30(34(26)29)35-32(42)19-31-37(36(35)45)46-39(43)47-38(31)48-20-27-12-13-28(21-48)49(27)40(50)51-41(8,9)10/h11,14,17-19,22-24,27-28H,12-13,20-21H2,1-10H3
• InChIKey: UPFMMZVYLKTOSE-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.85
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 174150784) is tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(Cl)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UPFMMZVYLKTOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48Cl2F2N4O2Si/c1-22(2)52(23(3)4,24(5)6)16-15-29-33(44)14-11-26-17-25(7)18-30(34(26)29)35-32(42)19-31-37(36(35)45)46-39(43)47-38(31)48-20-27-12-13-28(21-48)49(27)40(50)51-41(8,9)10/h11,14,17-19,22-24,27-28H,12-13,20-21H2,1-10H3.

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

tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 765.85 g/mol, XLogP of 11.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 174150784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).