tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C44H41F11N6O4 — CID 169315384

About tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 169315384) has the molecular formula C44H41F11N6O4 and a molecular weight of 926.83 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 169315384
• Molecular Formula: C44H41F11N6O4
• Molecular Weight: 926.83 g/mol
• Exact Mass: 926.30
• IUPAC Name: tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-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]5CC[C@@H]([C@H]3CC4)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C44H41F11N6O4/c1-5-25-27(45)12-10-22-8-6-9-26(31(22)25)34-33(46)35-32-28(56-34)13-15-29-30-14-11-23(61(30)38(62)65-39(2,3)4)19-60(29)36(32)58-37(57-35)63-21-40-16-7-17-59(40)20-24(18-40)64-41(42(47,48)49,43(50,51)52)44(53,54)55/h1,6,8-10,12,23-24,29-30H,7,11,13-21H2,2-4H3/t23-,24-,29-,30+,40-/m1/s1
• InChIKey: SBEORRFTTLWFOA-AOKKLBKOSA-N
• XLogP: 9.44
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.83
LogP ≤ 5	9.44
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,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 169315384) is tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-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]5CC[C@@H]([C@H]3CC4)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is SBEORRFTTLWFOA-AOKKLBKOSA-N. The full InChI is InChI=1S/C44H41F11N6O4/c1-5-25-27(45)12-10-22-8-6-9-26(31(22)25)34-33(46)35-32-28(56-34)13-15-29-30-14-11-23(61(30)38(62)65-39(2,3)4)19-60(29)36(32)58-37(57-35)63-21-40-16-7-17-59(40)20-24(18-40)64-41(42(47,48)49,43(50,51)52)44(53,54)55/h1,6,8-10,12,23-24,29-30H,7,11,13-21H2,2-4H3/t23-,24-,29-,30+,40-/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 926.83 g/mol, XLogP of 9.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-[[(2R,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 169315384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).