[(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate

C41H42F7N7O5 — CID 177327196

About [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate

[(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate (PubChem CID 177327196) has the molecular formula C41H42F7N7O5 and a molecular weight of 845.82 g/mol. Its IUPAC name is [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 177327196
• Molecular Formula: C41H42F7N7O5
• Molecular Weight: 845.82 g/mol
• Exact Mass: 845.31
• IUPAC Name: [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate
• SMILES: C[C@]12CN(CC(F)(F)C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCCC(F)(F)C3)cc3ccc(F)c(c13)CCCOC(=O)N2
• InChI: InChI=1S/C41H42F7N7O5/c1-38-18-41(47,48)21-54(19-38)34-28-16-49-32(31(44)33(28)50-35(51-34)59-22-39-8-3-11-55(39)17-24(42)15-39)27-14-25(60-37(57)53-10-4-9-40(45,46)20-53)13-23-6-7-29(43)26(30(23)27)5-2-12-58-36(56)52-38/h6-7,13-14,16,24H,2-5,8-12,15,17-22H2,1H3,(H,52,56)/t24-,38-,39+/m1/s1
• InChIKey: VXJCZIPNRKCTKZ-GWZBWONASA-N
• XLogP: 7.58
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.82
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate (CID 177327196) is [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate is C[C@]12CN(CC(F)(F)C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCCC(F)(F)C3)cc3ccc(F)c(c13)CCCOC(=O)N2.

What is the InChIKey of [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate?

The InChIKey is VXJCZIPNRKCTKZ-GWZBWONASA-N. The full InChI is InChI=1S/C41H42F7N7O5/c1-38-18-41(47,48)21-54(19-38)34-28-16-49-32(31(44)33(28)50-35(51-34)59-22-39-8-3-11-55(39)17-24(42)15-39)27-14-25(60-37(57)53-10-4-9-40(45,46)20-53)13-23-6-7-29(43)26(30(23)27)5-2-12-58-36(56)52-38/h6-7,13-14,16,24H,2-5,8-12,15,17-22H2,1H3,(H,52,56)/t24-,38-,39+/m1/s1.

What are the key properties of [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate?

[(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate has a molecular weight of 845.82 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(15R)-13,13,23,32-tetrafluoro-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] 3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 177327196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).