3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C20H16F3IN4O — CID 59333310

About 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 59333310) has the molecular formula C20H16F3IN4O and a molecular weight of 512.27 g/mol. Its IUPAC name is 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• PubChem CID: 59333310
• Molecular Formula: C20H16F3IN4O
• Molecular Weight: 512.27 g/mol
• Exact Mass: 512.03
• IUPAC Name: 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• SMILES: OCCCNc1nc2cc(-c3ccccc3C(F)(F)F)ccc2n2c(I)cnc12
• InChI: InChI=1S/C20H16F3IN4O/c21-20(22,23)14-5-2-1-4-13(14)12-6-7-16-15(10-12)27-18(25-8-3-9-29)19-26-11-17(24)28(16)19/h1-2,4-7,10-11,29H,3,8-9H2,(H,25,27)
• InChIKey: BWAOAOCDXXICCK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.27
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The IUPAC name of 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 59333310) is 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The canonical SMILES for 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(-c3ccccc3C(F)(F)F)ccc2n2c(I)cnc12.

What is the InChIKey of 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The InChIKey is BWAOAOCDXXICCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3IN4O/c21-20(22,23)14-5-2-1-4-13(14)12-6-7-16-15(10-12)27-18(25-8-3-9-29)19-26-11-17(24)28(16)19/h1-2,4-7,10-11,29H,3,8-9H2,(H,25,27).

What are the key properties of 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 512.27 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 59333310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).