[23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate

C41H44F5N7O5 — CID 177326252

About [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate

[23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 177326252) has the molecular formula C41H44F5N7O5 and a molecular weight of 809.84 g/mol. Its IUPAC name is [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate
• PubChem CID: 177326252
• Molecular Formula: C41H44F5N7O5
• Molecular Weight: 809.84 g/mol
• Exact Mass: 809.33
• IUPAC Name: [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate
• SMILES: CC12CCCN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCCC3C(F)(F)F)cc3ccc(F)c(c13)CCCOC(=O)N2
• InChI: InChI=1S/C41H44F5N7O5/c1-39-11-4-14-51(22-39)35-28-21-47-33(32(43)34(28)48-36(49-35)57-23-40-12-5-15-52(40)16-6-13-40)27-20-25(58-38(55)53-17-2-8-30(53)41(44,45)46)19-24-9-10-29(42)26(31(24)27)7-3-18-56-37(54)50-39/h9-10,19-21,30H,2-8,11-18,22-23H2,1H3,(H,50,54)
• InChIKey: ODEWABCYIGLYEO-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.84
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate?

The IUPAC name of [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 177326252) is [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate is CC12CCCN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCCC3C(F)(F)F)cc3ccc(F)c(c13)CCCOC(=O)N2.

What is the InChIKey of [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate?

The InChIKey is ODEWABCYIGLYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F5N7O5/c1-39-11-4-14-51(22-39)35-28-21-47-33(32(43)34(28)48-36(49-35)57-23-40-12-5-15-52(40)16-6-13-40)27-20-25(58-38(55)53-17-2-8-30(53)41(44,45)46)19-24-9-10-29(42)26(31(24)27)7-3-18-56-37(54)50-39/h9-10,19-21,30H,2-8,11-18,22-23H2,1H3,(H,50,54).

What are the key properties of [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate?

[23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 809.84 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [23,32-difluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177326252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).