(4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene

C41H42F8N6O2 — CID 174150058

About (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene

(4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene (PubChem CID 174150058) has the molecular formula C41H42F8N6O2 and a molecular weight of 802.81 g/mol. Its IUPAC name is (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene.

Molecular Properties

• Compound Name: (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene
• PubChem CID: 174150058
• Molecular Formula: C41H42F8N6O2
• Molecular Weight: 802.81 g/mol
• Exact Mass: 802.32
• IUPAC Name: (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)NC[C@@H](CC)N[C@H]3C[C@@H]3CC4)c12
• InChI: InChI=1S/C41H42F8N6O2/c1-4-24-19-50-36-32-29(13-11-23-18-30(23)51-24)52-34(27-9-6-8-22-10-12-28(42)26(5-2)31(22)27)33(43)35(32)53-37(54-36)56-21-39-15-7-17-55(39)25(14-16-39)20-57-38(3,40(44,45)46)41(47,48)49/h2,6,8-10,12,23-25,30,51H,4,7,11,13-21H2,1,3H3,(H,50,53,54)/t23-,24+,25-,30-,39-/m0/s1
• InChIKey: SRTZTBNFTHXOSU-QJKMCNGVSA-N
• XLogP: 8.49
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.81
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
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 (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene?

The IUPAC name of (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene (CID 174150058) is (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene.

What is the SMILES notation for (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene?

The canonical SMILES for (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]67CCCN6[C@H](COC(C)(C(F)(F)F)C(F)(F)F)CC7)nc5c3F)NC[C@@H](CC)N[C@H]3C[C@@H]3CC4)c12.

What is the InChIKey of (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene?

The InChIKey is SRTZTBNFTHXOSU-QJKMCNGVSA-N. The full InChI is InChI=1S/C41H42F8N6O2/c1-4-24-19-50-36-32-29(13-11-23-18-30(23)51-24)52-34(27-9-6-8-22-10-12-28(42)26(5-2)31(22)27)33(43)35(32)53-37(54-36)56-21-39-15-7-17-55(39)25(14-16-39)20-57-38(3,40(44,45)46)41(47,48)49/h2,6,8-10,12,23-25,30,51H,4,7,11,13-21H2,1,3H3,(H,50,53,54)/t23-,24+,25-,30-,39-/m0/s1.

What are the key properties of (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene?

(4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene has a molecular weight of 802.81 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S,8R)-8-ethyl-17-(8-ethynyl-7-fluoronaphthalen-1-yl)-16-fluoro-13-[[(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]-7,10,12,14,18-pentazatetracyclo[9.7.1.04,6.015,19]nonadeca-1(19),11,13,15,17-pentaene is sourced from PubChem (CID 174150058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).