ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

C36H40F2N6O — CID 169255880

About ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (PubChem CID 169255880) has the molecular formula C36H40F2N6O and a molecular weight of 610.75 g/mol. Its IUPAC name is ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

Molecular Properties

• Compound Name: ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
• PubChem CID: 169255880
• Molecular Formula: C36H40F2N6O
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.32
• IUPAC Name: ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CC(C)NCC3CC4)c12.CC
• InChI: InChI=1S/C34H34F2N6O.C2H6/c1-3-23-25(35)11-9-21-7-4-8-24(27(21)23)30-29(36)31-28-26(38-30)12-10-22-17-37-20(2)18-42(22)32(28)40-33(39-31)43-19-34-13-5-15-41(34)16-6-14-34;1-2/h1,4,7-9,11,20,22,37H,5-6,10,12-19H2,2H3;1-2H3
• InChIKey: DTUKGXVKKGTEHE-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The IUPAC name of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (CID 169255880) is ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

What is the SMILES notation for ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The canonical SMILES for ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CC(C)NCC3CC4)c12.CC.

What is the InChIKey of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The InChIKey is DTUKGXVKKGTEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O.C2H6/c1-3-23-25(35)11-9-21-7-4-8-24(27(21)23)30-29(36)31-28-26(38-30)12-10-22-17-37-20(2)18-42(22)32(28)40-33(39-31)43-19-34-13-5-15-41(34)16-6-14-34;1-2/h1,4,7-9,11,20,22,37H,5-6,10,12-19H2,2H3;1-2H3.

What are the key properties of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene has a molecular weight of 610.75 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is sourced from PubChem (CID 169255880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).