[(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride

C42H46F2N6O6 — CID 144649207

About [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride

[(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride (PubChem CID 144649207) has the molecular formula C42H46F2N6O6 and a molecular weight of 768.86 g/mol. Its IUPAC name is [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride.

Molecular Properties

• Compound Name: [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride
• PubChem CID: 144649207
• Molecular Formula: C42H46F2N6O6
• Molecular Weight: 768.86 g/mol
• Exact Mass: 768.34
• IUPAC Name: [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride
• SMILES: F.F.O=C(Nc1cc(CCCn2c(=O)[nH]c3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C42H44N6O6.2FH/c49-36-14-11-31(32-12-15-39(51)46-40(32)36)37(50)24-43-23-27-9-13-35-34(22-27)44-41(52)48(35)18-4-5-26-8-10-30(28-6-2-1-3-7-28)33(21-26)45-42(53)54-38-25-47-19-16-29(38)17-20-47;;/h1-3,6-15,21-22,29,37-38,43,49-50H,4-5,16-20,23-25H2,(H,44,52)(H,45,53)(H,46,51);2*1H/t37-,38-;;/m0../s1
• InChIKey: RPHLXFVZPRXSBQ-AZRAFXMZSA-N
• XLogP: 5.95
• TPSA: 164.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.86
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The IUPAC name of [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride (CID 144649207) is [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride.

What is the SMILES notation for [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The canonical SMILES for [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride is F.F.O=C(Nc1cc(CCCn2c(=O)[nH]c3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The InChIKey is RPHLXFVZPRXSBQ-AZRAFXMZSA-N. The full InChI is InChI=1S/C42H44N6O6.2FH/c49-36-14-11-31(32-12-15-39(51)46-40(32)36)37(50)24-43-23-27-9-13-35-34(22-27)44-41(52)48(35)18-4-5-26-8-10-30(28-6-2-1-3-7-28)33(21-26)45-42(53)54-38-25-47-19-16-29(38)17-20-47;;/h1-3,6-15,21-22,29,37-38,43,49-50H,4-5,16-20,23-25H2,(H,44,52)(H,45,53)(H,46,51);2*1H/t37-,38-;;/m0../s1.

What are the key properties of [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride?

[(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride has a molecular weight of 768.86 g/mol, XLogP of 5.95, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-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-3H-benzimidazol-1-yl]propyl]-2-phenylphenyl]carbamate;dihydrofluoride is sourced from PubChem (CID 144649207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).