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

C36H38F2N6O — CID 169255010

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

(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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 169255010) has the molecular formula C36H38F2N6O and a molecular weight of 608.74 g/mol. Its IUPAC name is (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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: (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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: 169255010
• Molecular Formula: C36H38F2N6O
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.31
• IUPAC Name: (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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)N3C[C@@H](CC)NC[C@@H]3[C@@H](C)C4)c12
• InChI: InChI=1S/C36H38F2N6O/c1-4-23-19-44-28(18-39-23)21(3)17-27-30-33(41-35(42-34(30)44)45-20-36-13-7-15-43(36)16-8-14-36)31(38)32(40-27)25-10-6-9-22-11-12-26(37)24(5-2)29(22)25/h2,6,9-12,21,23,28,39H,4,7-8,13-20H2,1,3H3/t21-,23+,28+/m0/s1
• InChIKey: HBQFSCWIXFJPHW-TWLCBMPQSA-N
• XLogP: 5.86
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	5.86
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 (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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 (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (CID 169255010) is (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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 (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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 (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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)N3C[C@@H](CC)NC[C@@H]3[C@@H](C)C4)c12.

What is the InChIKey of (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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 HBQFSCWIXFJPHW-TWLCBMPQSA-N. The full InChI is InChI=1S/C36H38F2N6O/c1-4-23-19-44-28(18-39-23)21(3)17-27-30-33(41-35(42-34(30)44)45-20-36-13-7-15-43(36)16-8-14-36)31(38)32(40-27)25-10-6-9-22-11-12-26(37)24(5-2)29(22)25/h2,6,9-12,21,23,28,39H,4,7-8,13-20H2,1,3H3/t21-,23+,28+/m0/s1.

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

(4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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 608.74 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S)-4-ethyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-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 169255010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).