24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen

C35H39F3N6O3 — CID 170957490

About 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen

24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen (PubChem CID 170957490) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen.

Molecular Properties

• Compound Name: 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen
• PubChem CID: 170957490
• Molecular Formula: C35H39F3N6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• IUPAC Name: 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen
• SMILES: O=C1CCCc2c(F)ccc3cccc(c23)-c2ncc3c(nc(OCC45CCCN4CC(F)C5)nc3c2F)N2CCOCC(CN1)C2.[H][H]
• InChI: InChI=1S/C35H37F3N6O3.H2/c36-23-14-35(10-3-11-44(35)18-23)20-47-34-41-32-26-16-40-31(30(32)38)25-6-1-4-22-8-9-27(37)24(29(22)25)5-2-7-28(45)39-15-21-17-43(33(26)42-34)12-13-46-19-21;/h1,4,6,8-9,16,21,23H,2-3,5,7,10-15,17-20H2,(H,39,45);1H
• InChIKey: OQBZAORNZZMLJT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen?

The IUPAC name of 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen (CID 170957490) is 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen.

What is the SMILES notation for 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen?

The canonical SMILES for 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen is O=C1CCCc2c(F)ccc3cccc(c23)-c2ncc3c(nc(OCC45CCCN4CC(F)C5)nc3c2F)N2CCOCC(CN1)C2.[H][H].

What is the InChIKey of 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen?

The InChIKey is OQBZAORNZZMLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O3.H2/c36-23-14-35(10-3-11-44(35)18-23)20-47-34-41-32-26-16-40-31(30(32)38)25-6-1-4-22-8-9-27(37)24(29(22)25)5-2-7-28(45)39-15-21-17-43(33(26)42-34)12-13-46-19-21;/h1,4,6,8-9,16,21,23H,2-3,5,7,10-15,17-20H2,(H,39,45);1H.

What are the key properties of 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen?

24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen has a molecular weight of 648.73 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 24,33-difluoro-8-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-14-oxa-3,7,9,11,18-pentazahexacyclo[21.7.1.12,6.111,16.05,10.027,31]tritriaconta-1(30),2,4,6(33),7,9,23,25,27(31),28-decaen-19-one;molecular hydrogen is sourced from PubChem (CID 170957490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).