[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] 3-hydroxypiperidine-1-carboxylate

C41H48FN7O6 — CID 177325990

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] 3-hydroxypiperidine-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] 3-hydroxypiperidine-1-carboxylate (PubChem CID 177325990) has the molecular formula C41H48FN7O6 and a molecular weight of 753.88 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] 3-hydroxypiperidine-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] 3-hydroxypiperidine-1-carboxylate
• PubChem CID: 177325990
• Molecular Formula: C41H48FN7O6
• Molecular Weight: 753.88 g/mol
• Exact Mass: 753.37
• 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] 3-hydroxypiperidine-1-carboxylate
• SMILES: CC12CCCN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCCC(O)C3)cc3cccc(c13)CCCOC(=O)N2
• InChI: InChI=1S/C41H48FN7O6/c1-40-12-5-16-48(24-40)36-31-22-43-34(33(42)35(31)44-37(45-36)54-25-41-13-6-17-49(41)18-7-14-41)30-21-29(55-39(52)47-15-3-11-28(50)23-47)20-27-9-2-8-26(32(27)30)10-4-19-53-38(51)46-40/h2,8-9,20-22,28,50H,3-7,10-19,23-25H2,1H3,(H,46,51)
• InChIKey: AEQYYQQRGJXGKN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 142.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.88
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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] 3-hydroxypiperidine-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] 3-hydroxypiperidine-1-carboxylate (CID 177325990) 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] 3-hydroxypiperidine-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] 3-hydroxypiperidine-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] 3-hydroxypiperidine-1-carboxylate is CC12CCCN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3CCCC(O)C3)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] 3-hydroxypiperidine-1-carboxylate?

The InChIKey is AEQYYQQRGJXGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN7O6/c1-40-12-5-16-48(24-40)36-31-22-43-34(33(42)35(31)44-37(45-36)54-25-41-13-6-17-49(41)18-7-14-41)30-21-29(55-39(52)47-15-3-11-28(50)23-47)20-27-9-2-8-26(32(27)30)10-4-19-53-38(51)46-40/h2,8-9,20-22,28,50H,3-7,10-19,23-25H2,1H3,(H,46,51).

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] 3-hydroxypiperidine-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] 3-hydroxypiperidine-1-carboxylate has a molecular weight of 753.88 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 11 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] 3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 177325990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).