4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C40H40F8N6O3 — CID 174149727

About 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174149727) has the molecular formula C40H40F8N6O3 and a molecular weight of 804.78 g/mol. Its IUPAC name is 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174149727
• Molecular Formula: C40H40F8N6O3
• Molecular Weight: 804.78 g/mol
• Exact Mass: 804.30
• IUPAC Name: 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CC4)c12
• InChI: InChI=1S/C40H40F8N6O3/c1-4-22-18-53-23(17-49-22)8-10-29-31-34(32(42)33(50-29)27-16-25(55)15-21-7-9-28(41)26(5-2)30(21)27)51-36(52-35(31)53)56-20-38-12-6-14-54(38)24(11-13-38)19-57-37(3,39(43,44)45)40(46,47)48/h2,7,9,15-16,22-24,49,55H,4,6,8,10-14,17-20H2,1,3H3/t22-,23-,24+,38+/m1/s1
• InChIKey: GGELXIJSWSJZDU-NWEXKBSVSA-N
• XLogP: 7.59
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.78
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174149727) is 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CC4)c12.

What is the InChIKey of 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is GGELXIJSWSJZDU-NWEXKBSVSA-N. The full InChI is InChI=1S/C40H40F8N6O3/c1-4-22-18-53-23(17-49-22)8-10-29-31-34(32(42)33(50-29)27-16-25(55)15-21-7-9-28(41)26(5-2)30(21)27)51-36(52-35(31)53)56-20-38-12-6-14-54(38)24(11-13-38)19-57-37(3,39(43,44)45)40(46,47)48/h2,7,9,15-16,22-24,49,55H,4,6,8,10-14,17-20H2,1,3H3/t22-,23-,24+,38+/m1/s1.

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

4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 804.78 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(3S,8S)-3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174149727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).