[(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-(trifluoromethyl)azetidine-1-carboxylate

C40H40F7N7O5 — CID 177326665

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-(trifluoromethyl)azetidine-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-(trifluoromethyl)azetidine-1-carboxylate (PubChem CID 177326665) has the molecular formula C40H40F7N7O5 and a molecular weight of 831.79 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-(trifluoromethyl)azetidine-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-(trifluoromethyl)azetidine-1-carboxylate
• PubChem CID: 177326665
• Molecular Formula: C40H40F7N7O5
• Molecular Weight: 831.79 g/mol
• Exact Mass: 831.30
• 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-(trifluoromethyl)azetidine-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)N3CC(C(F)(F)F)C3)cc3ccc(F)c(c13)CCCOC(=O)N2
• InChI: InChI=1S/C40H40F7N7O5/c1-38-12-23(41)17-53(19-38)34-28-14-48-32(31(44)33(28)49-35(50-34)58-20-39-7-3-8-54(39)18-24(42)13-39)27-11-25(59-37(56)52-15-22(16-52)40(45,46)47)10-21-5-6-29(43)26(30(21)27)4-2-9-57-36(55)51-38/h5-6,10-11,14,22-24H,2-4,7-9,12-13,15-20H2,1H3,(H,51,55)/t23-,24-,38-,39+/m1/s1
• InChIKey: IQVFBVLWWMCSMT-HQNJEOIKSA-N
• XLogP: 7.05
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.79
LogP ≤ 5	7.05
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] 3-(trifluoromethyl)azetidine-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-(trifluoromethyl)azetidine-1-carboxylate (CID 177326665) 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-(trifluoromethyl)azetidine-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-(trifluoromethyl)azetidine-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-(trifluoromethyl)azetidine-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)N3CC(C(F)(F)F)C3)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] 3-(trifluoromethyl)azetidine-1-carboxylate?

The InChIKey is IQVFBVLWWMCSMT-HQNJEOIKSA-N. The full InChI is InChI=1S/C40H40F7N7O5/c1-38-12-23(41)17-53(19-38)34-28-14-48-32(31(44)33(28)49-35(50-34)58-20-39-7-3-8-54(39)18-24(42)13-39)27-11-25(59-37(56)52-15-22(16-52)40(45,46)47)10-21-5-6-29(43)26(30(21)27)4-2-9-57-36(55)51-38/h5-6,10-11,14,22-24H,2-4,7-9,12-13,15-20H2,1H3,(H,51,55)/t23-,24-,38-,39+/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-(trifluoromethyl)azetidine-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-(trifluoromethyl)azetidine-1-carboxylate has a molecular weight of 831.79 g/mol, XLogP of 7.05, 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] 3-(trifluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 177326665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).