ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one

C46H54F2N6O4 — CID 176943593

About ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one

ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one (PubChem CID 176943593) has the molecular formula C46H54F2N6O4 and a molecular weight of 792.97 g/mol. Its IUPAC name is ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one
• PubChem CID: 176943593
• Molecular Formula: C46H54F2N6O4
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.42
• IUPAC Name: ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCN(Cc5oc(=O)oc5CCCCCC)CC3CCC4)c12.CC
• InChI: InChI=1S/C44H48F2N6O4.C2H6/c1-3-5-6-7-16-34-35(56-43(53)55-34)26-50-23-24-52-29(25-50)13-9-15-33-37-40(48-42(49-41(37)52)54-27-44-19-10-21-51(44)22-11-20-44)38(46)39(47-33)31-14-8-12-28-17-18-32(45)30(4-2)36(28)31;1-2/h2,8,12,14,17-18,29H,3,5-7,9-11,13,15-16,19-27H2,1H3;1-2H3
• InChIKey: FQNHITWPDITPHJ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 100.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one?

The IUPAC name of ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one (CID 176943593) is ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one.

What is the SMILES notation for ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one?

The canonical SMILES for ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCN(Cc5oc(=O)oc5CCCCCC)CC3CCC4)c12.CC.

What is the InChIKey of ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one?

The InChIKey is FQNHITWPDITPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N6O4.C2H6/c1-3-5-6-7-16-34-35(56-43(53)55-34)26-50-23-24-52-29(25-50)13-9-15-33-37-40(48-42(49-41(37)52)54-27-44-19-10-21-51(44)22-11-20-44)38(46)39(47-33)31-14-8-12-28-17-18-32(45)30(4-2)36(28)31;1-2/h2,8,12,14,17-18,29H,3,5-7,9-11,13,15-16,19-27H2,1H3;1-2H3.

What are the key properties of ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one?

ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one has a molecular weight of 792.97 g/mol, XLogP of 8.83, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[[13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-5-yl]methyl]-5-hexyl-1,3-dioxol-2-one is sourced from PubChem (CID 176943593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).