[(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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate

C42H45F6N7O6 — CID 177326236

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] 3,3-difluoro-4-methoxypiperidine-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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate (PubChem CID 177326236) has the molecular formula C42H45F6N7O6 and a molecular weight of 857.85 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] 3,3-difluoro-4-methoxypiperidine-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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate
• PubChem CID: 177326236
• Molecular Formula: C42H45F6N7O6
• Molecular Weight: 857.85 g/mol
• Exact Mass: 857.33
• 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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate
• SMILES: COC1CCN(C(=O)Oc2cc3c4c(c(F)ccc4c2)CCCOC(=O)N[C@]2(C)C[C@@H](F)CN(C2)c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c-3ncc24)CC1(F)F
• InChI: InChI=1S/C42H45F6N7O6/c1-40-15-24(43)18-54(20-40)36-29-17-49-34(33(46)35(29)50-37(51-36)60-22-41-9-4-10-55(41)19-25(44)16-41)28-14-26(61-39(57)53-11-8-31(58-2)42(47,48)21-53)13-23-6-7-30(45)27(32(23)28)5-3-12-59-38(56)52-40/h6-7,13-14,17,24-25,31H,3-5,8-12,15-16,18-22H2,1-2H3,(H,52,56)/t24-,25-,31?,40-,41+/m1/s1
• InChIKey: VJDKKWSXDQRQAP-IJHAMTTKSA-N
• XLogP: 6.91
• TPSA: 131.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.85
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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] 3,3-difluoro-4-methoxypiperidine-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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate (CID 177326236) 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] 3,3-difluoro-4-methoxypiperidine-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] 3,3-difluoro-4-methoxypiperidine-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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate is COC1CCN(C(=O)Oc2cc3c4c(c(F)ccc4c2)CCCOC(=O)N[C@]2(C)C[C@@H](F)CN(C2)c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c-3ncc24)CC1(F)F.

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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate?

The InChIKey is VJDKKWSXDQRQAP-IJHAMTTKSA-N. The full InChI is InChI=1S/C42H45F6N7O6/c1-40-15-24(43)18-54(20-40)36-29-17-49-34(33(46)35(29)50-37(51-36)60-22-41-9-4-10-55(41)19-25(44)16-41)28-14-26(61-39(57)53-11-8-31(58-2)42(47,48)21-53)13-23-6-7-30(45)27(32(23)28)5-3-12-59-38(56)52-40/h6-7,13-14,17,24-25,31H,3-5,8-12,15-16,18-22H2,1-2H3,(H,52,56)/t24-,25-,31?,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] 3,3-difluoro-4-methoxypiperidine-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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate has a molecular weight of 857.85 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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] 3,3-difluoro-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 177326236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).