ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane

C40H51F5N6O2 — CID 169254816

About ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane

ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane (PubChem CID 169254816) has the molecular formula C40H51F5N6O2 and a molecular weight of 742.88 g/mol. Its IUPAC name is ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane.

Molecular Properties

• Compound Name: ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane
• PubChem CID: 169254816
• Molecular Formula: C40H51F5N6O2
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.40
• IUPAC Name: ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane
• SMILES: C.CC.CC[C@@H]1NC=CN2c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6ccc(F)c(C)c56)nc(c34)CC[C@H]12.COCC(F)(F)F
• InChI: InChI=1S/C34H36F2N6O.C3H5F3O.C2H6.CH4/c1-3-24-26-12-11-25-28-31(29(36)30(38-25)22-8-4-7-21-9-10-23(35)20(2)27(21)22)39-33(40-32(28)42(26)18-15-37-24)43-19-34-13-5-16-41(34)17-6-14-34;1-7-2-3(4,5)6;1-2;/h4,7-10,15,18,24,26,37H,3,5-6,11-14,16-17,19H2,1-2H3;2H2,1H3;1-2H3;1H4/t24-,26+;;;/m0.../s1
• InChIKey: VKGOQUDTFHQGPL-FBMXBJBBSA-N
• XLogP: 9.27
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane?

The IUPAC name of ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane (CID 169254816) is ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane.

What is the SMILES notation for ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane?

The canonical SMILES for ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane is C.CC.CC[C@@H]1NC=CN2c3nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cccc6ccc(F)c(C)c56)nc(c34)CC[C@H]12.COCC(F)(F)F.

What is the InChIKey of ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane?

The InChIKey is VKGOQUDTFHQGPL-FBMXBJBBSA-N. The full InChI is InChI=1S/C34H36F2N6O.C3H5F3O.C2H6.CH4/c1-3-24-26-12-11-25-28-31(29(36)30(38-25)22-8-4-7-21-9-10-23(35)20(2)27(21)22)39-33(40-32(28)42(26)18-15-37-24)43-19-34-13-5-16-41(34)17-6-14-34;1-7-2-3(4,5)6;1-2;/h4,7-10,15,18,24,26,37H,3,5-6,11-14,16-17,19H2,1-2H3;2H2,1H3;1-2H3;1H4/t24-,26+;;;/m0.../s1.

What are the key properties of ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane?

ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane has a molecular weight of 742.88 g/mol, XLogP of 9.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(6S,7R)-6-ethyl-13-fluoro-12-(7-fluoro-8-methylnaphthalen-1-yl)-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),3,10(18),11,13,15-hexaene;methane;1,1,1-trifluoro-2-methoxyethane is sourced from PubChem (CID 169254816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).