[32-fluoro-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] piperidine-1-carboxylate

C41H48FN7O5 — CID 177326842

About [32-fluoro-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] piperidine-1-carboxylate

[32-fluoro-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] piperidine-1-carboxylate (PubChem CID 177326842) has the molecular formula C41H48FN7O5 and a molecular weight of 737.88 g/mol. Its IUPAC name is [32-fluoro-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] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [32-fluoro-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] piperidine-1-carboxylate
• PubChem CID: 177326842
• Molecular Formula: C41H48FN7O5
• Molecular Weight: 737.88 g/mol
• Exact Mass: 737.37
• IUPAC Name: [32-fluoro-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] piperidine-1-carboxylate
• SMILES: CC12CCCN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCCCC3)cc3cccc(c13)CCCOC(=O)N2
• InChI: InChI=1S/C41H48FN7O5/c1-40-13-7-18-48(25-40)36-31-24-43-34(33(42)35(31)44-37(45-36)53-26-41-14-8-19-49(41)20-9-15-41)30-23-29(54-39(51)47-16-3-2-4-17-47)22-28-11-5-10-27(32(28)30)12-6-21-52-38(50)46-40/h5,10-11,22-24H,2-4,6-9,12-21,25-26H2,1H3,(H,46,50)
• InChIKey: JQIJWDIEDVBFDJ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.88
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [32-fluoro-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] piperidine-1-carboxylate?

The IUPAC name of [32-fluoro-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] piperidine-1-carboxylate (CID 177326842) is [32-fluoro-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] piperidine-1-carboxylate.

What is the SMILES notation for [32-fluoro-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] piperidine-1-carboxylate?

The canonical SMILES for [32-fluoro-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] piperidine-1-carboxylate is CC12CCCN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCCCC3)cc3cccc(c13)CCCOC(=O)N2.

What is the InChIKey of [32-fluoro-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] piperidine-1-carboxylate?

The InChIKey is JQIJWDIEDVBFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN7O5/c1-40-13-7-18-48(25-40)36-31-24-43-34(33(42)35(31)44-37(45-36)53-26-41-14-8-19-49(41)20-9-15-41)30-23-29(54-39(51)47-16-3-2-4-17-47)22-28-11-5-10-27(32(28)30)12-6-21-52-38(50)46-40/h5,10-11,22-24H,2-4,6-9,12-21,25-26H2,1H3,(H,46,50).

What are the key properties of [32-fluoro-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] piperidine-1-carboxylate?

[32-fluoro-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] piperidine-1-carboxylate has a molecular weight of 737.88 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [32-fluoro-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] piperidine-1-carboxylate is sourced from PubChem (CID 177326842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).