tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S)-2-(trifluoromethoxy)-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

C41H43F5N6O4 — CID 169255330

About tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S)-2-(trifluoromethoxy)-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)-2-(trifluoromethoxy)-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 169255330) has the molecular formula C41H43F5N6O4 and a molecular weight of 778.82 g/mol. Its IUPAC name is tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S)-2-(trifluoromethoxy)-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)-2-(trifluoromethoxy)-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: 169255330
• Molecular Formula: C41H43F5N6O4
• Molecular Weight: 778.82 g/mol
• Exact Mass: 778.33
• IUPAC Name: tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S)-2-(trifluoromethoxy)-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(OCC67CCCN6C[C@@H](OC(F)(F)F)C7)nc5c3F)N3C[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@H]3CC4)c12
• InChI: InChI=1S/C41H43F5N6O4/c1-6-24-19-51-25(20-52(24)38(53)56-39(3,4)5)13-15-30-32-35(33(43)34(47-30)28-11-8-10-23-12-14-29(42)27(7-2)31(23)28)48-37(49-36(32)51)54-22-40-16-9-17-50(40)21-26(18-40)55-41(44,45)46/h2,8,10-12,14,24-26H,6,9,13,15-22H2,1,3-5H3/t24-,25-,26+,40?/m1/s1
• InChIKey: XGFKNXRCQDKVFC-VZXQEYNOSA-N
• XLogP: 7.78
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.82
LogP ≤ 5	7.78
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)-2-(trifluoromethoxy)-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)-2-(trifluoromethoxy)-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 169255330) is tert-butyl (4R,7R)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(2S)-2-(trifluoromethoxy)-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)-2-(trifluoromethoxy)-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)-2-(trifluoromethoxy)-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(OCC67CCCN6C[C@@H](OC(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)-2-(trifluoromethoxy)-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 XGFKNXRCQDKVFC-VZXQEYNOSA-N. The full InChI is InChI=1S/C41H43F5N6O4/c1-6-24-19-51-25(20-52(24)38(53)56-39(3,4)5)13-15-30-32-35(33(43)34(47-30)28-11-8-10-23-12-14-29(42)27(7-2)31(23)28)48-37(49-36(32)51)54-22-40-16-9-17-50(40)21-26(18-40)55-41(44,45)46/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)-2-(trifluoromethoxy)-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)-2-(trifluoromethoxy)-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 778.82 g/mol, XLogP of 7.78, 6 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)-2-(trifluoromethoxy)-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 169255330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).