[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate

C41H44F5N7O5 — CID 177327264

About [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate

[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate (PubChem CID 177327264) has the molecular formula C41H44F5N7O5 and a molecular weight of 809.84 g/mol. Its IUPAC name is [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate
• PubChem CID: 177327264
• Molecular Formula: C41H44F5N7O5
• Molecular Weight: 809.84 g/mol
• Exact Mass: 809.33
• IUPAC Name: [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate
• SMILES: C[C@@]12C[C@@H](F)CN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCC(F)CC3)cc3ccc(F)c(c13)CCCOC(=O)N2
• InChI: InChI=1S/C41H44F5N7O5/c1-40-16-25(43)19-52(21-40)36-30-18-47-34(33(46)35(30)48-37(49-36)57-22-41-9-3-10-53(41)20-26(44)17-41)29-15-27(58-39(55)51-11-7-24(42)8-12-51)14-23-5-6-31(45)28(32(23)29)4-2-13-56-38(54)50-40/h5-6,14-15,18,24-26H,2-4,7-13,16-17,19-22H2,1H3,(H,50,54)/t25-,26-,40-,41+/m1/s1
• InChIKey: CGKJXBMUFBBCEJ-LYNDZSGNSA-N
• XLogP: 6.99
• 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	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate?

The IUPAC name of [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate (CID 177327264) is [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate?

The canonical SMILES for [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate is C[C@@]12C[C@@H](F)CN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCC(F)CC3)cc3ccc(F)c(c13)CCCOC(=O)N2.

What is the InChIKey of [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate?

The InChIKey is CGKJXBMUFBBCEJ-LYNDZSGNSA-N. The full InChI is InChI=1S/C41H44F5N7O5/c1-40-16-25(43)19-52(21-40)36-30-18-47-34(33(46)35(30)48-37(49-36)57-22-41-9-3-10-53(41)20-26(44)17-41)29-15-27(58-39(55)51-11-7-24(42)8-12-51)14-23-5-6-31(45)28(32(23)29)4-2-13-56-38(54)50-40/h5-6,14-15,18,24-26H,2-4,7-13,16-17,19-22H2,1H3,(H,50,54)/t25-,26-,40-,41+/m1/s1.

What are the key properties of [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate?

[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate has a molecular weight of 809.84 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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] 4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 177327264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).