4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane

C41H43F11N6O3 — CID 169255986

About 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane

4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane (PubChem CID 169255986) has the molecular formula C41H43F11N6O3 and a molecular weight of 876.81 g/mol. Its IUPAC name is 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane.

Molecular Properties

• Compound Name: 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane
• PubChem CID: 169255986
• Molecular Formula: C41H43F11N6O3
• Molecular Weight: 876.81 g/mol
• Exact Mass: 876.32
• IUPAC Name: 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(CNCCCC)CCC4)c12.COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C36H40F2N6O2.C5H3F9O/c1-3-5-15-39-20-23-9-6-10-28-30-33(42-35(43-34(30)40-23)46-21-36-13-7-16-44(36)17-8-14-36)31(38)32(41-28)26-19-24(45)18-22-11-12-27(37)25(4-2)29(22)26;1-15-2(3(6,7)8,4(9,10)11)5(12,13)14/h2,11-12,18-19,23,39,45H,3,5-10,13-17,20-21H2,1H3,(H,40,42,43);1H3
• InChIKey: QYHNJQNFMJDTAR-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 104.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.81
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane?

The IUPAC name of 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane (CID 169255986) is 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane.

What is the SMILES notation for 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane?

The canonical SMILES for 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(CNCCCC)CCC4)c12.COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane?

The InChIKey is QYHNJQNFMJDTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N6O2.C5H3F9O/c1-3-5-15-39-20-23-9-6-10-28-30-33(42-35(43-34(30)40-23)46-21-36-13-7-16-44(36)17-8-14-36)31(38)32(41-28)26-19-24(45)18-22-11-12-27(37)25(4-2)29(22)26;1-15-2(3(6,7)8,4(9,10)11)5(12,13)14/h2,11-12,18-19,23,39,45H,3,5-10,13-17,20-21H2,1H3,(H,40,42,43);1H3.

What are the key properties of 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane?

4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane has a molecular weight of 876.81 g/mol, XLogP of 9.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-(butylaminomethyl)-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane is sourced from PubChem (CID 169255986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).