[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

C43H50F2N4O6 — CID 118512943

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (PubChem CID 118512943) has the molecular formula C43H50F2N4O6 and a molecular weight of 756.89 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• PubChem CID: 118512943
• Molecular Formula: C43H50F2N4O6
• Molecular Weight: 756.89 g/mol
• Exact Mass: 756.37
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• SMILES: F.F.O=C(O)N(c1cc(CCCCOc2ccc(CCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C43H48N4O6.2FH/c48-39-17-15-35(36-16-18-41(50)45-42(36)39)40(49)27-44-22-19-29-9-12-33(13-10-29)53-25-5-4-6-30-11-14-34(31-7-2-1-3-8-31)37(26-30)47(43(51)52)38-28-46-23-20-32(38)21-24-46;;/h1-3,7-18,26,32,38,40,44,48-49H,4-6,19-25,27-28H2,(H,45,50)(H,51,52);2*1H/t38-,40+;;/m0../s1
• InChIKey: NURMYNFVTLRTSK-SWNURNOASA-N
• XLogP: 7.05
• TPSA: 138.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.89
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (CID 118512943) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is F.F.O=C(O)N(c1cc(CCCCOc2ccc(CCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The InChIKey is NURMYNFVTLRTSK-SWNURNOASA-N. The full InChI is InChI=1S/C43H48N4O6.2FH/c48-39-17-15-35(36-16-18-41(50)45-42(36)39)40(49)27-44-22-19-29-9-12-33(13-10-29)53-25-5-4-6-30-11-14-34(31-7-2-1-3-8-31)37(26-30)47(43(51)52)38-28-46-23-20-32(38)21-24-46;;/h1-3,7-18,26,32,38,40,44,48-49H,4-6,19-25,27-28H2,(H,45,50)(H,51,52);2*1H/t38-,40+;;/m0../s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride has a molecular weight of 756.89 g/mol, XLogP of 7.05, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 118512943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).