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

C20H16F3IN4O — CID 59333310

IUPAC3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(-c3ccccc3C(F)(F)F)ccc2n2c(I)cnc12
InChIInChI=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)
InChIKeyBWAOAOCDXXICCK-UHFFFAOYSA-N
MW512.27 g/mol
LogP4.97
Rot. Bonds5

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 Name3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID59333310
Molecular FormulaC20H16F3IN4O
Molecular Weight512.27 g/mol
Exact Mass512.03
IUPAC Name3-[[1-iodo-7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(-c3ccccc3C(F)(F)F)ccc2n2c(I)cnc12
InChIInChI=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)
InChIKeyBWAOAOCDXXICCK-UHFFFAOYSA-N
XLogP4.97
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.27
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).