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

C34H34F2N6O — CID 169255027

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

12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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 169255027) has the molecular formula C34H34F2N6O and a molecular weight of 580.68 g/mol. Its IUPAC name is 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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: 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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: 169255027
• Molecular Formula: C34H34F2N6O
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.28
• IUPAC Name: 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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)N3CCNCC3(C)CC4)c12
• InChI: InChI=1S/C34H34F2N6O/c1-3-22-24(35)10-9-21-7-4-8-23(26(21)22)29-28(36)30-27-25(38-29)11-14-33(2)19-37-15-18-42(33)31(27)40-32(39-30)43-20-34-12-5-16-41(34)17-6-13-34/h1,4,7-10,37H,5-6,11-20H2,2H3
• InChIKey: KDPKOTXYYDFUDT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	5.23
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 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (CID 169255027) is 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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)N3CCNCC3(C)CC4)c12.

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

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

12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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 580.68 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-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 169255027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).