1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

C42H47F2N5O6 — CID 118513202

About 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (PubChem CID 118513202) has the molecular formula C42H47F2N5O6 and a molecular weight of 755.86 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• PubChem CID: 118513202
• Molecular Formula: C42H47F2N5O6
• Molecular Weight: 755.86 g/mol
• Exact Mass: 755.35
• IUPAC Name: 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• SMILES: F.F.O=C(CCCc1ccc(-c2ccccc2)c(N(C(=O)O)C23CCN(CC2)CC3)c1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C42H45N5O6.2FH/c48-36-17-15-33(34-16-18-39(51)45-40(34)36)37(49)27-43-26-29-9-12-31(13-10-29)44-38(50)8-4-5-28-11-14-32(30-6-2-1-3-7-30)35(25-28)47(41(52)53)42-19-22-46(23-20-42)24-21-42;;/h1-3,6-7,9-18,25,37,43,48-49H,4-5,8,19-24,26-27H2,(H,44,50)(H,45,51)(H,52,53);2*1H/t37-;;/m0../s1
• InChIKey: FHODXBHBUNJEOU-SHRURHRBSA-N
• XLogP: 6.71
• TPSA: 158.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.86
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (CID 118513202) is 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is F.F.O=C(CCCc1ccc(-c2ccccc2)c(N(C(=O)O)C23CCN(CC2)CC3)c1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The InChIKey is FHODXBHBUNJEOU-SHRURHRBSA-N. The full InChI is InChI=1S/C42H45N5O6.2FH/c48-36-17-15-33(34-16-18-39(51)45-40(34)36)37(49)27-43-26-29-9-12-31(13-10-29)44-38(50)8-4-5-28-11-14-32(30-6-2-1-3-7-30)35(25-28)47(41(52)53)42-19-22-46(23-20-42)24-21-42;;/h1-3,6-7,9-18,25,37,43,48-49H,4-5,8,19-24,26-27H2,(H,44,50)(H,45,51)(H,52,53);2*1H/t37-;;/m0../s1.

What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride has a molecular weight of 755.86 g/mol, XLogP of 6.71, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-4-yl-[5-[4-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 118513202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).