28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one

C37H41FN6O3 — CID 177327051

About 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one

28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one (PubChem CID 177327051) has the molecular formula C37H41FN6O3 and a molecular weight of 636.77 g/mol. Its IUPAC name is 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one.

Molecular Properties

• Compound Name: 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one
• PubChem CID: 177327051
• Molecular Formula: C37H41FN6O3
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.32
• IUPAC Name: 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one
• SMILES: C=Cc1cc2c3c(cccc3c1)CCCOC(=O)NC1(C)CCCN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C37H41FN6O3/c1-3-24-19-26-10-4-9-25-11-5-18-46-35(45)42-36(2)12-6-15-43(22-36)33-28-21-39-31(27(20-24)29(25)26)30(38)32(28)40-34(41-33)47-23-37-13-7-16-44(37)17-8-14-37/h3-4,9-10,19-21H,1,5-8,11-18,22-23H2,2H3,(H,42,45)
• InChIKey: VGWKXAAUJRAFQB-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one?

The IUPAC name of 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one (CID 177327051) is 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one.

What is the SMILES notation for 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one?

The canonical SMILES for 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one is C=Cc1cc2c3c(cccc3c1)CCCOC(=O)NC1(C)CCCN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c-2ncc13.

What is the InChIKey of 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one?

The InChIKey is VGWKXAAUJRAFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O3/c1-3-24-19-26-10-4-9-25-11-5-18-46-35(45)42-36(2)12-6-15-43(22-36)33-28-21-39-31(27(20-24)29(25)26)30(38)32(28)40-34(41-33)47-23-37-13-7-16-44(37)17-8-14-37/h3-4,9-10,19-21H,1,5-8,11-18,22-23H2,2H3,(H,42,45).

What are the key properties of 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one?

28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one has a molecular weight of 636.77 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 28-ethenyl-32-fluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-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-17-one is sourced from PubChem (CID 177327051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).