4-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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

C41H43F5N6O3 — CID 174154571

About 4-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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 174154571) has the molecular formula C41H43F5N6O3 and a molecular weight of 762.82 g/mol. Its IUPAC name is 4-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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: 174154571
• Molecular Formula: C41H43F5N6O3
• Molecular Weight: 762.82 g/mol
• Exact Mass: 762.33
• IUPAC Name: 4-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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(C6CC6)C(F)(F)F)CC7)nc5c3F)N3CCN[C@@H](CC)[C@H]3CC4)c12
• InChI: InChI=1S/C41H43F5N6O3/c1-3-26-28(42)9-8-23-18-25(53)19-27(32(23)26)35-34(43)36-33-30(48-35)10-11-31-29(4-2)47-15-17-51(31)38(33)50-39(49-36)55-21-40-13-5-16-52(40)24(12-14-40)20-54-37(22-6-7-22)41(44,45)46/h1,8-9,18-19,22,24,29,31,37,47,53H,4-7,10-17,20-21H2,2H3/t24-,29-,31+,37?,40-/m0/s1
• InChIKey: FRAOGIIPLMQZSQ-CNUWZXBQSA-N
• XLogP: 7.05
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.82
LogP ≤ 5	7.05
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-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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 174154571) is 4-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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(C6CC6)C(F)(F)F)CC7)nc5c3F)N3CCN[C@@H](CC)[C@H]3CC4)c12.

What is the InChIKey of 4-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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 FRAOGIIPLMQZSQ-CNUWZXBQSA-N. The full InChI is InChI=1S/C41H43F5N6O3/c1-3-26-28(42)9-8-23-18-25(53)19-27(32(23)26)35-34(43)36-33-30(48-35)10-11-31-29(4-2)47-15-17-51(31)38(33)50-39(49-36)55-21-40-13-5-16-52(40)24(12-14-40)20-54-37(22-6-7-22)41(44,45)46/h1,8-9,18-19,22,24,29,31,37,47,53H,4-7,10-17,20-21H2,2H3/t24-,29-,31+,37?,40-/m0/s1.

What are the key properties of 4-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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 762.82 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,7R)-16-[[(3S,8S)-3-[(1-cyclopropyl-2,2,2-trifluoroethoxy)methyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-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 174154571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).