[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C37H44FN5O4Si — CID 175801652

About [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate

[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175801652) has the molecular formula C37H44FN5O4Si and a molecular weight of 669.87 g/mol. Its IUPAC name is [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175801652
• Molecular Formula: C37H44FN5O4Si
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.31
• IUPAC Name: [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2ncc3c(OC(=O)N4C5CCC4CNC5)ncnc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C37H44FN5O4Si/c1-22(2)48(23(3)4,24(5)6)14-13-25-9-8-10-26-15-29(46-21-45-7)16-30(32(25)26)34-33(38)35-31(19-40-34)36(42-20-41-35)47-37(44)43-27-11-12-28(43)18-39-17-27/h8-10,15-16,19-20,22-24,27-28,39H,11-12,17-18,21H2,1-7H3
• InChIKey: SZSGUGHUAZFPKU-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175801652) is [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2ncc3c(OC(=O)N4C5CCC4CNC5)ncnc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

What is the InChIKey of [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is SZSGUGHUAZFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN5O4Si/c1-22(2)48(23(3)4,24(5)6)14-13-25-9-8-10-26-15-29(46-21-45-7)16-30(32(25)26)34-33(38)35-31(19-40-34)36(42-20-41-35)47-37(44)43-27-11-12-28(43)18-39-17-27/h8-10,15-16,19-20,22-24,27-28,39H,11-12,17-18,21H2,1-7H3.

What are the key properties of [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 669.87 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl] 3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175801652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).