ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene

C37H42F2N6O — CID 169255129

About ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene

ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene (PubChem CID 169255129) has the molecular formula C37H42F2N6O and a molecular weight of 624.78 g/mol. Its IUPAC name is ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene.

Molecular Properties

• Compound Name: ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
• PubChem CID: 169255129
• Molecular Formula: C37H42F2N6O
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.34
• IUPAC Name: ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3CCC4C)c12.CC
• InChI: InChI=1S/C35H36F2N6O.C2H6/c1-3-24-26(36)12-10-22-7-4-8-25(27(22)24)31-29(37)32-28-30(39-31)21(2)9-11-23-19-38-15-18-43(23)33(28)41-34(40-32)44-20-35-13-5-16-42(35)17-6-14-35;1-2/h1,4,7-8,10,12,21,23,38H,5-6,9,11,13-20H2,2H3;1-2H3
• InChIKey: LFAAQDIYNKFAGD-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	6.81
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;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?

The IUPAC name of ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene (CID 169255129) is ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene.

What is the SMILES notation for ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?

The canonical SMILES for ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)N3CCNCC3CCC4C)c12.CC.

What is the InChIKey of ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?

The InChIKey is LFAAQDIYNKFAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O.C2H6/c1-3-24-26(36)12-10-22-7-4-8-25(27(22)24)31-29(37)32-28-30(39-31)21(2)9-11-23-19-38-15-18-43(23)33(28)41-34(40-32)44-20-35-13-5-16-42(35)17-6-14-35;1-2/h1,4,7-8,10,12,21,23,38H,5-6,9,11,13-20H2,2H3;1-2H3.

What are the key properties of ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene?

ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene has a molecular weight of 624.78 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-10-methyl-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 169255129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).