9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one

C38H43F4N5O3Si — CID 171063004

About 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one

9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 171063004) has the molecular formula C38H43F4N5O3Si and a molecular weight of 721.87 g/mol. Its IUPAC name is 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one
• PubChem CID: 171063004
• Molecular Formula: C38H43F4N5O3Si
• Molecular Weight: 721.87 g/mol
• Exact Mass: 721.31
• IUPAC Name: 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one
• SMILES: COCOc1cc(-c2c(F)cc3c(N4CCCC5(CNC(=O)N5)C4)nc(F)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C38H43F4N5O3Si/c1-21(2)51(22(3)4,23(5)6)14-11-26-29(39)10-9-24-15-25(50-20-49-7)16-27(31(24)26)32-30(40)17-28-34(33(32)41)44-36(42)45-35(28)47-13-8-12-38(19-47)18-43-37(48)46-38/h9-10,15-17,21-23H,8,12-13,18-20H2,1-7H3,(H2,43,46,48)
• InChIKey: QYPWXBFRLUADMP-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.87
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one?

The IUPAC name of 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one (CID 171063004) is 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one is COCOc1cc(-c2c(F)cc3c(N4CCCC5(CNC(=O)N5)C4)nc(F)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one?

The InChIKey is QYPWXBFRLUADMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F4N5O3Si/c1-21(2)51(22(3)4,23(5)6)14-11-26-29(39)10-9-24-15-25(50-20-49-7)16-27(31(24)26)32-30(40)17-28-34(33(32)41)44-36(42)45-35(28)47-13-8-12-38(19-47)18-43-37(48)46-38/h9-10,15-17,21-23H,8,12-13,18-20H2,1-7H3,(H2,43,46,48).

What are the key properties of 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one?

9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 721.87 g/mol, XLogP of 8.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 171063004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).