[13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C44H43F4N7O5 — CID 177327323

About [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177327323) has the molecular formula C44H43F4N7O5 and a molecular weight of 825.86 g/mol. Its IUPAC name is [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 177327323
• Molecular Formula: C44H43F4N7O5
• Molecular Weight: 825.86 g/mol
• Exact Mass: 825.33
• IUPAC Name: [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC12CC(F)CN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3Cc4cccc(F)c4C3)cc3ccc(F)c(c13)CCCOC(=O)N2
• InChI: InChI=1S/C44H43F4N7O5/c1-43-18-27(45)21-54(23-43)39-31-19-49-37(36(48)38(31)50-40(51-39)59-24-44-11-4-13-55(44)14-5-12-44)30-17-28(60-42(57)53-20-26-6-2-8-33(46)32(26)22-53)16-25-9-10-34(47)29(35(25)30)7-3-15-58-41(56)52-43/h2,6,8-10,16-17,19,27H,3-5,7,11-15,18,20-24H2,1H3,(H,52,56)
• InChIKey: WZZVQSMBTYKHTF-UHFFFAOYSA-N
• XLogP: 7.76
• 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	825.86
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 177327323) is [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC12CC(F)CN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3Cc4cccc(F)c4C3)cc3ccc(F)c(c13)CCCOC(=O)N2.

What is the InChIKey of [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WZZVQSMBTYKHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F4N7O5/c1-43-18-27(45)21-54(23-43)39-31-19-49-37(36(48)38(31)50-40(51-39)59-24-44-11-4-13-55(44)14-5-12-44)30-17-28(60-42(57)53-20-26-6-2-8-33(46)32(26)22-53)16-25-9-10-34(47)29(35(25)30)7-3-15-58-41(56)52-43/h2,6,8-10,16-17,19,27H,3-5,7,11-15,18,20-24H2,1H3,(H,52,56).

What are the key properties of [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 825.86 g/mol, XLogP of 7.76, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [13,23,32-trifluoro-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] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177327323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).