5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol

C35H37F3N6O3 — CID 177199060

About 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol

5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol (PubChem CID 177199060) has the molecular formula C35H37F3N6O3 and a molecular weight of 646.71 g/mol. Its IUPAC name is 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol
• PubChem CID: 177199060
• Molecular Formula: C35H37F3N6O3
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.29
• IUPAC Name: 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2c(F)c(O)cc(-c3c(F)c4nc(OCC56CCCN5CCC6)nc(N5CCOCC(C)C5)c4c4ccnn34)c12
• InChI: InChI=1S/C35H37F3N6O3/c1-3-21-24(36)7-6-22-27(21)23(16-26(45)29(22)37)32-30(38)31-28(25-8-11-39-44(25)32)33(42-14-15-46-18-20(2)17-42)41-34(40-31)47-19-35-9-4-12-43(35)13-5-10-35/h6-8,11,16,20,45H,3-5,9-10,12-15,17-19H2,1-2H3
• InChIKey: GQSDXQVVVRAWIQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 88.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol (CID 177199060) is 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol is CCc1c(F)ccc2c(F)c(O)cc(-c3c(F)c4nc(OCC56CCCN5CCC6)nc(N5CCOCC(C)C5)c4c4ccnn34)c12.

What is the InChIKey of 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol?

The InChIKey is GQSDXQVVVRAWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O3/c1-3-21-24(36)7-6-22-27(21)23(16-26(45)29(22)37)32-30(38)31-28(25-8-11-39-44(25)32)33(42-14-15-46-18-20(2)17-42)41-34(40-31)47-19-35-9-4-12-43(35)13-5-10-35/h6-8,11,16,20,45H,3-5,9-10,12-15,17-19H2,1-2H3.

What are the key properties of 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol?

5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol has a molecular weight of 646.71 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-1,6-difluoro-4-[8-fluoro-11-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(6-methyl-1,4-oxazepan-4-yl)-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-7-yl]naphthalen-2-ol is sourced from PubChem (CID 177199060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).