ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol

C32H36F2N4O4 — CID 170726797

About ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol

ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol (PubChem CID 170726797) has the molecular formula C32H36F2N4O4 and a molecular weight of 578.66 g/mol. Its IUPAC name is ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol
• PubChem CID: 170726797
• Molecular Formula: C32H36F2N4O4
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.27
• IUPAC Name: ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol
• SMILES: CCO.CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)OCCC4)c12
• InChI: InChI=1S/C30H30F2N4O3.C2H6O/c1-2-19-21(31)8-7-17-14-18(37)15-20(23(17)19)26-25(32)27-24-22(33-26)6-3-13-38-28(24)35-29(34-27)39-16-30-9-4-11-36(30)12-5-10-30;1-2-3/h7-8,14-15,37H,2-6,9-13,16H2,1H3;3H,2H2,1H3
• InChIKey: BGXDBAOOSGSEDQ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 100.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The IUPAC name of ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol (CID 170726797) is ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol.

What is the SMILES notation for ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The canonical SMILES for ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol is CCO.CCc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)OCCC4)c12.

What is the InChIKey of ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

The InChIKey is BGXDBAOOSGSEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3.C2H6O/c1-2-19-21(31)8-7-17-14-18(37)15-20(23(17)19)26-25(32)27-24-22(33-26)6-3-13-38-28(24)35-29(34-27)39-16-30-9-4-11-36(30)12-5-10-30;1-2-3/h7-8,14-15,37H,2-6,9-13,16H2,1H3;3H,2H2,1H3.

What are the key properties of ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol?

ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol has a molecular weight of 578.66 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;5-ethyl-6-fluoro-4-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-oxa-2,4,8-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170726797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).