1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde

C41H50F2N4O4Si — CID 177305556

About 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde

1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde (PubChem CID 177305556) has the molecular formula C41H50F2N4O4Si and a molecular weight of 728.96 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde
• PubChem CID: 177305556
• Molecular Formula: C41H50F2N4O4Si
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.36
• IUPAC Name: 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde
• SMILES: COCOc1cc(-c2ncc3c(N4CCCCCC4)nc(OCC4(C=O)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C41H50F2N4O4Si/c1-26(2)52(27(3)4,28(5)6)19-14-31-34(42)13-12-29-20-30(51-25-49-7)21-32(35(29)31)37-36(43)38-33(22-44-37)39(47-17-10-8-9-11-18-47)46-40(45-38)50-24-41(23-48)15-16-41/h12-13,20-23,26-28H,8-11,15-18,24-25H2,1-7H3
• InChIKey: VAVZLIMSSLXKJO-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 86.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.96
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The IUPAC name of 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde (CID 177305556) is 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The canonical SMILES for 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde is COCOc1cc(-c2ncc3c(N4CCCCCC4)nc(OCC4(C=O)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The InChIKey is VAVZLIMSSLXKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F2N4O4Si/c1-26(2)52(27(3)4,28(5)6)19-14-31-34(42)13-12-29-20-30(51-25-49-7)21-32(35(29)31)37-36(43)38-33(22-44-37)39(47-17-10-8-9-11-18-47)46-40(45-38)50-24-41(23-48)15-16-41/h12-13,20-23,26-28H,8-11,15-18,24-25H2,1-7H3.

What are the key properties of 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde?

1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde has a molecular weight of 728.96 g/mol, XLogP of 9.41, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(azepan-1-yl)-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 177305556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).