1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

C42H47F2N5O8 — CID 118512915

About 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (PubChem CID 118512915) has the molecular formula C42H47F2N5O8 and a molecular weight of 787.86 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• PubChem CID: 118512915
• Molecular Formula: C42H47F2N5O8
• Molecular Weight: 787.86 g/mol
• Exact Mass: 787.34
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• SMILES: F.F.O=C1COc2c([C@@H](O)CNCc3ccc4c(c3)oc(=O)n4CCCCc3ccc(-c4ccccc4)c(N(C(=O)O)C4CN5CCC4CC5)c3)ccc(O)c2N1
• InChI: InChI=1S/C42H45N5O8.2FH/c48-35-14-12-31(40-39(35)44-38(50)25-54-40)36(49)23-43-22-27-10-13-32-37(21-27)55-42(53)46(32)17-5-4-6-26-9-11-30(28-7-2-1-3-8-28)33(20-26)47(41(51)52)34-24-45-18-15-29(34)16-19-45;;/h1-3,7-14,20-21,29,34,36,43,48-49H,4-6,15-19,22-25H2,(H,44,50)(H,51,52);2*1H/t34?,36-;;/m0../s1
• InChIKey: TYAUMZUWMCGZMR-SJGKLXTOSA-N
• XLogP: 6.03
• TPSA: 169.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.86
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (CID 118512915) is 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is F.F.O=C1COc2c([C@@H](O)CNCc3ccc4c(c3)oc(=O)n4CCCCc3ccc(-c4ccccc4)c(N(C(=O)O)C4CN5CCC4CC5)c3)ccc(O)c2N1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The InChIKey is TYAUMZUWMCGZMR-SJGKLXTOSA-N. The full InChI is InChI=1S/C42H45N5O8.2FH/c48-35-14-12-31(40-39(35)44-38(50)25-54-40)36(49)23-43-22-27-10-13-32-37(21-27)55-42(53)46(32)17-5-4-6-26-9-11-30(28-7-2-1-3-8-28)33(20-26)47(41(51)52)34-24-45-18-15-29(34)16-19-45;;/h1-3,7-14,20-21,29,34,36,43,48-49H,4-6,15-19,22-25H2,(H,44,50)(H,51,52);2*1H/t34?,36-;;/m0../s1.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride has a molecular weight of 787.86 g/mol, XLogP of 6.03, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl-[5-[4-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 118512915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).