(4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

C43H39F11N6O2 — CID 174149743

About (4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 174149743) has the molecular formula C43H39F11N6O2 and a molecular weight of 880.80 g/mol. Its IUPAC name is (4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: 174149743
• Molecular Formula: C43H39F11N6O2
• Molecular Weight: 880.80 g/mol
• Exact Mass: 880.30
• IUPAC Name: (4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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(OC[C@@]67CCCN6[C@H](COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)N3C[C@@H](CC=C=C)NC[C@@H]3C(C)C4)c12
• InChI: InChI=1S/C43H39F11N6O2/c1-4-6-10-25-20-59-31(19-55-25)23(3)18-30-33-36(34(45)35(56-30)28-11-7-9-24-12-13-29(44)27(5-2)32(24)28)57-38(58-37(33)59)61-22-39-15-8-17-60(39)26(14-16-39)21-62-40(41(46,47)48,42(49,50)51)43(52,53)54/h2,6-7,9,11-13,23,25-26,31,55H,1,8,10,14-22H2,3H3/t23?,25-,26+,31-,39+/m1/s1
• InChIKey: MFOBYWNRSMYOEY-OGFOSIOLSA-N
• XLogP: 8.99
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.80
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 174149743) is (4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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(OC[C@@]67CCCN6[C@H](COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)N3C[C@@H](CC=C=C)NC[C@@H]3C(C)C4)c12.

What is the InChIKey of (4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 MFOBYWNRSMYOEY-OGFOSIOLSA-N. The full InChI is InChI=1S/C43H39F11N6O2/c1-4-6-10-25-20-59-31(19-55-25)23(3)18-30-33-36(34(45)35(56-30)28-11-7-9-24-12-13-29(44)27(5-2)32(24)28)57-38(58-37(33)59)61-22-39-15-8-17-60(39)26(14-16-39)21-62-40(41(46,47)48,42(49,50)51)43(52,53)54/h2,6-7,9,11-13,23,25-26,31,55H,1,8,10,14-22H2,3H3/t23?,25-,26+,31-,39+/m1/s1.

What are the key properties of (4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 880.80 g/mol, XLogP of 8.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-buta-2,3-dienyl-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-[[(3S,8S)-3-[[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 174149743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).