tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate

C43H43F5N8O4 — CID 176727927

About tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate

tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate (PubChem CID 176727927) has the molecular formula C43H43F5N8O4 and a molecular weight of 830.86 g/mol. Its IUPAC name is tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate
• PubChem CID: 176727927
• Molecular Formula: C43H43F5N8O4
• Molecular Weight: 830.86 g/mol
• Exact Mass: 830.33
• IUPAC Name: tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCCCN5C(=O)OC(C)(C)C)nc(OCC56CCCN5C(COc5cc(C(F)(F)F)ncn5)CC6)nc4c3F)c12
• InChI: InChI=1S/C43H43F5N8O4/c1-5-28-31(44)14-13-26-11-9-12-29(34(26)28)36-35(45)37-30(22-49-36)38(55-19-7-6-8-20-56(55)40(57)60-41(2,3)4)53-39(52-37)59-24-42-16-10-18-54(42)27(15-17-42)23-58-33-21-32(43(46,47)48)50-25-51-33/h1,9,11-14,21-22,25,27H,6-8,10,15-20,23-24H2,2-4H3
• InChIKey: SWAYGKUUTZZRCS-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 118.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.86
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate (CID 176727927) is tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCCCN5C(=O)OC(C)(C)C)nc(OCC56CCCN5C(COc5cc(C(F)(F)F)ncn5)CC6)nc4c3F)c12.

What is the InChIKey of tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

The InChIKey is SWAYGKUUTZZRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F5N8O4/c1-5-28-31(44)14-13-26-11-9-12-29(34(26)28)36-35(45)37-30(22-49-36)38(55-19-7-6-8-20-56(55)40(57)60-41(2,3)4)53-39(52-37)59-24-42-16-10-18-54(42)27(15-17-42)23-58-33-21-32(43(46,47)48)50-25-51-33/h1,9,11-14,21-22,25,27H,6-8,10,15-20,23-24H2,2-4H3.

What are the key properties of tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate?

tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate has a molecular weight of 830.86 g/mol, XLogP of 8.51, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]diazepane-1-carboxylate is sourced from PubChem (CID 176727927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).