ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C35H37F3N6O — CID 169255960

About ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 169255960) has the molecular formula C35H37F3N6O and a molecular weight of 614.72 g/mol. Its IUPAC name is ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

Molecular Properties

• Compound Name: ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• PubChem CID: 169255960
• Molecular Formula: C35H37F3N6O
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.30
• IUPAC Name: ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3CC4F)c12.CC
• InChI: InChI=1S/C33H31F3N6O.C2H6/c1-2-21-23(34)9-8-19-6-3-7-22(25(19)21)28-27(36)30-26-29(38-28)24(35)16-20-17-37-12-15-42(20)31(26)40-32(39-30)43-18-33-10-4-13-41(33)14-5-11-33;1-2/h1,3,6-9,20,24,37H,4-5,10-18H2;1-2H3
• InChIKey: XVFDLDOOJBEPKP-UHFFFAOYSA-N
• XLogP: 6.33
• 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	614.72
LogP ≤ 5	6.33
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)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The IUPAC name of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 169255960) is ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

What is the SMILES notation for ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The canonical SMILES for ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3CC4F)c12.CC.

What is the InChIKey of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

The InChIKey is XVFDLDOOJBEPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O.C2H6/c1-2-21-23(34)9-8-19-6-3-7-22(25(19)21)28-27(36)30-26-29(38-28)24(35)16-20-17-37-12-15-42(20)31(26)40-32(39-30)43-18-33-10-4-13-41(33)14-5-11-33;1-2/h1,3,6-9,20,24,37H,4-5,10-18H2;1-2H3.

What are the key properties of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?

ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene has a molecular weight of 614.72 g/mol, XLogP of 6.33, 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)-9,13-difluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is sourced from PubChem (CID 169255960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).