tert-butyl (4R,7R)-4-ethyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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

C46H47F11N6O6 — CID 169255941

About tert-butyl (4R,7R)-4-ethyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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 169255941) has the molecular formula C46H47F11N6O6 and a molecular weight of 988.90 g/mol. Its IUPAC name is tert-butyl (4R,7R)-4-ethyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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: 169255941
• Molecular Formula: C46H47F11N6O6
• Molecular Weight: 988.90 g/mol
• Exact Mass: 988.34
• IUPAC Name: tert-butyl (4R,7R)-4-ethyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OCC67CCCN6CC(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/C46H47F11N6O6/c1-7-25-19-62-26(20-63(25)40(64)69-41(3,4)5)11-13-32-34-37(35(48)36(58-32)30-17-27(67-23-65-6)16-24-10-12-31(47)29(8-2)33(24)30)59-39(60-38(34)62)66-22-42-14-9-15-61(42)21-28(18-42)68-43(44(49,50)51,45(52,53)54)46(55,56)57/h2,10,12,16-17,25-26,28H,7,9,11,13-15,18-23H2,1,3-6H3/t25-,26-,28?,42?/m1/s1
• InChIKey: AJHWREOUNPIGDS-QIRHIROASA-N
• XLogP: 9.67
• TPSA: 111.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.90
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl (4R,7R)-4-ethyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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 169255941) is tert-butyl (4R,7R)-4-ethyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OCC67CCCN6CC(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-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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 AJHWREOUNPIGDS-QIRHIROASA-N. The full InChI is InChI=1S/C46H47F11N6O6/c1-7-25-19-62-26(20-63(25)40(64)69-41(3,4)5)11-13-32-34-37(35(48)36(58-32)30-17-27(67-23-65-6)16-24-10-12-31(47)29(8-2)33(24)30)59-39(60-38(34)62)66-22-42-14-9-15-61(42)21-28(18-42)68-43(44(49,50)51,45(52,53)54)46(55,56)57/h2,10,12,16-17,25-26,28H,7,9,11,13-15,18-23H2,1,3-6H3/t25-,26-,28?,42?/m1/s1.

What are the key properties of tert-butyl (4R,7R)-4-ethyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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 988.90 g/mol, XLogP of 9.67, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-4-ethyl-12-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-13-fluoro-16-[[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 169255941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).