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

C50H68F2N6O5Si — CID 171484810

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

tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171484810) has the molecular formula C50H68F2N6O5Si and a molecular weight of 899.21 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171484810
• Molecular Formula: C50H68F2N6O5Si
• Molecular Weight: 899.21 g/mol
• Exact Mass: 898.50
• IUPAC Name: tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2ccc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@H](C)CN4CCNCC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C50H68F2N6O5Si/c1-31(2)64(32(3)4,33(5)6)23-18-40-43(51)17-12-35-24-38(62-30-60-11)25-42(44(35)40)39-15-16-41-46(45(39)52)54-48(61-29-34(7)26-56-21-19-53-20-22-56)55-47(41)57-27-36-13-14-37(28-57)58(36)49(59)63-50(8,9)10/h12,15-17,24-25,31-34,36-37,53H,13-14,19-22,26-30H2,1-11H3/t34-,36?,37?/m1/s1
• InChIKey: HOUUXJPAKDSMOG-YEKYANBXSA-N
• XLogP: 9.79
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.21
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
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 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171484810) is tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2ccc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@H](C)CN4CCNCC4)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-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HOUUXJPAKDSMOG-YEKYANBXSA-N. The full InChI is InChI=1S/C50H68F2N6O5Si/c1-31(2)64(32(3)4,33(5)6)23-18-40-43(51)17-12-35-24-38(62-30-60-11)25-42(44(35)40)39-15-16-41-46(45(39)52)54-48(61-29-34(7)26-56-21-19-53-20-22-56)55-47(41)57-27-36-13-14-37(28-57)58(36)49(59)63-50(8,9)10/h12,15-17,24-25,31-34,36-37,53H,13-14,19-22,26-30H2,1-11H3/t34-,36?,37?/m1/s1.

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

tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 899.21 g/mol, XLogP of 9.79, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(2R)-2-methyl-3-piperazin-1-ylpropoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171484810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).