tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C44H43F11N6O4 — CID 169254887

About tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 169254887) has the molecular formula C44H43F11N6O4 and a molecular weight of 928.84 g/mol. Its IUPAC name is tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• PubChem CID: 169254887
• Molecular Formula: C44H43F11N6O4
• Molecular Weight: 928.84 g/mol
• Exact Mass: 928.32
• IUPAC Name: tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C7)nc5c3F)N3C[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@H]3CC4)c12
• InChI: InChI=1S/C44H43F11N6O4/c1-6-24-19-60-25(20-61(24)38(62)65-39(3,4)5)13-15-30-32-35(33(46)34(56-30)28-11-8-10-23-12-14-29(45)27(7-2)31(23)28)57-37(58-36(32)60)63-22-40-16-9-17-59(40)21-26(18-40)64-41(42(47,48)49,43(50,51)52)44(53,54)55/h2,8,10-12,14,24-26H,6,9,13,15-22H2,1,3-5H3/t24-,25-,26+,40+/m1/s1
• InChIKey: XAQKSSSABPIULA-VTRRSNHNSA-N
• XLogP: 9.68
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.84
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 169254887) is tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C7)nc5c3F)N3C[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@H]3CC4)c12.

What is the InChIKey of tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The InChIKey is XAQKSSSABPIULA-VTRRSNHNSA-N. The full InChI is InChI=1S/C44H43F11N6O4/c1-6-24-19-60-25(20-61(24)38(62)65-39(3,4)5)13-15-30-32-35(33(46)34(56-30)28-11-8-10-23-12-14-29(45)27(7-2)31(23)28)57-37(58-36(32)60)63-22-40-16-9-17-59(40)21-26(18-40)64-41(42(47,48)49,43(50,51)52)44(53,54)55/h2,8,10-12,14,24-26H,6,9,13,15-22H2,1,3-5H3/t24-,25-,26+,40+/m1/s1.

What are the key properties of tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 928.84 g/mol, XLogP of 9.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 169254887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).