[5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

C37H38F2N4O5 — CID 90240462

About [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

[5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (PubChem CID 90240462) has the molecular formula C37H38F2N4O5 and a molecular weight of 656.73 g/mol. Its IUPAC name is [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

Molecular Properties

• Compound Name: [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• PubChem CID: 90240462
• Molecular Formula: C37H38F2N4O5
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.28
• IUPAC Name: [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• SMILES: F.F.O=C(O)Nc1cc(CCCCn2ccc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1
• InChI: InChI=1S/C37H36N4O5.2FH/c42-33-15-12-29(30-13-16-35(44)40-36(30)33)34(43)23-38-22-25-10-14-32-27(20-25)17-19-41(32)18-5-4-6-24-9-11-28(26-7-2-1-3-8-26)31(21-24)39-37(45)46;;/h1-3,7-17,19-21,34,38-39,42-43H,4-6,18,22-23H2,(H,40,44)(H,45,46);2*1H/t34-;;/m0../s1
• InChIKey: AJHDCYYZBVGTHJ-WUJIARFISA-N
• XLogP: 7.10
• TPSA: 139.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (CID 90240462) is [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

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

The canonical SMILES for [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is F.F.O=C(O)Nc1cc(CCCCn2ccc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1.

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

The InChIKey is AJHDCYYZBVGTHJ-WUJIARFISA-N. The full InChI is InChI=1S/C37H36N4O5.2FH/c42-33-15-12-29(30-13-16-35(44)40-36(30)33)34(43)23-38-22-25-10-14-32-27(20-25)17-19-41(32)18-5-4-6-24-9-11-28(26-7-2-1-3-8-26)31(21-24)39-37(45)46;;/h1-3,7-17,19-21,34,38-39,42-43H,4-6,18,22-23H2,(H,40,44)(H,45,46);2*1H/t34-;;/m0../s1.

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

[5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride has a molecular weight of 656.73 g/mol, XLogP of 7.10, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]butyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 90240462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).