[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride

C42H45F2N5O7 — CID 142726981

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride (PubChem CID 142726981) has the molecular formula C42H45F2N5O7 and a molecular weight of 769.85 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride
• PubChem CID: 142726981
• Molecular Formula: C42H45F2N5O7
• Molecular Weight: 769.85 g/mol
• Exact Mass: 769.33
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride
• SMILES: F.F.O=C(Nc1cc(CCCn2c(=O)oc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc32)ccc1-c1ccccc1)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C42H43N5O7.2FH/c48-35-13-11-31(32-12-15-39(50)45-40(32)35)36(49)24-43-23-27-9-14-37-34(22-27)47(42(52)54-37)18-4-5-26-8-10-30(28-6-2-1-3-7-28)33(21-26)44-41(51)53-38-25-46-19-16-29(38)17-20-46;;/h1-3,6-15,21-22,29,36,38,43,48-49H,4-5,16-20,23-25H2,(H,44,51)(H,45,50);2*1H/t36-,38+;;/m0../s1
• InChIKey: WOTHREGTXLQMMM-PFMYMXJQSA-N
• XLogP: 6.21
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.85
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride (CID 142726981) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride is F.F.O=C(Nc1cc(CCCn2c(=O)oc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc32)ccc1-c1ccccc1)O[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The InChIKey is WOTHREGTXLQMMM-PFMYMXJQSA-N. The full InChI is InChI=1S/C42H43N5O7.2FH/c48-35-13-11-31(32-12-15-39(50)45-40(32)35)36(49)24-43-23-27-9-14-37-34(22-27)47(42(52)54-37)18-4-5-26-8-10-30(28-6-2-1-3-7-28)33(21-26)44-41(51)53-38-25-46-19-16-29(38)17-20-46;;/h1-3,6-15,21-22,29,36,38,43,48-49H,4-5,16-20,23-25H2,(H,44,51)(H,45,50);2*1H/t36-,38+;;/m0../s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride has a molecular weight of 769.85 g/mol, XLogP of 6.21, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride is sourced from PubChem (CID 142726981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).