[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate

C45H47F3N6O3 — CID 171064042

About [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate

[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate (PubChem CID 171064042) has the molecular formula C45H47F3N6O3 and a molecular weight of 776.90 g/mol. Its IUPAC name is [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate.

Molecular Properties

• Compound Name: [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate
• PubChem CID: 171064042
• Molecular Formula: C45H47F3N6O3
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.37
• IUPAC Name: [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)CC34CC5CC(CC(C5)C3)C4)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C45H47F3N6O3/c1-2-33-36(47)7-4-28-13-32(57-37(55)19-44-15-25-10-26(16-44)12-27(11-25)17-44)14-34(38(28)33)40-39(48)41-35(20-49-40)42(53-22-30-5-6-31(23-53)50-30)52-43(51-41)56-24-45-8-3-9-54(45)21-29(46)18-45/h1,4,7,13-14,20,25-27,29-31,50H,3,5-6,8-12,15-19,21-24H2/t25?,26?,27?,29-,30?,31?,44?,45+/m1/s1
• InChIKey: YBIIIRSXPHKAOR-BCTRUYTHSA-N
• XLogP: 7.51
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate?

The IUPAC name of [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate (CID 171064042) is [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate.

What is the SMILES notation for [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate?

The canonical SMILES for [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate is C#Cc1c(F)ccc2cc(OC(=O)CC34CC5CC(CC(C5)C3)C4)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate?

The InChIKey is YBIIIRSXPHKAOR-BCTRUYTHSA-N. The full InChI is InChI=1S/C45H47F3N6O3/c1-2-33-36(47)7-4-28-13-32(57-37(55)19-44-15-25-10-26(16-44)12-27(11-25)17-44)14-34(38(28)33)40-39(48)41-35(20-49-40)42(53-22-30-5-6-31(23-53)50-30)52-43(51-41)56-24-45-8-3-9-54(45)21-29(46)18-45/h1,4,7,13-14,20,25-27,29-31,50H,3,5-6,8-12,15-19,21-24H2/t25?,26?,27?,29-,30?,31?,44?,45+/m1/s1.

What are the key properties of [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate?

[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate has a molecular weight of 776.90 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 171064042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).