2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one

C24H29F3N4O3 — CID 70891319

IUPAC2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)20(32)18-14-29-22-21(28-10-6-12-34-19-7-4-5-11-33-19)30-16-13-15(24(25,26)27)8-9-17(16)31(18)22/h8-9,13-14,19H,4-7,10-12H2,1-3H3,(H,28,30)
InChIKeyVHFCCLRCZFRGFD-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.48
Rot. Bonds7

About 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one (PubChem CID 70891319) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one
PubChem CID70891319
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C24H29F3N4O3/c1-23(2,3)20(32)18-14-29-22-21(28-10-6-12-34-19-7-4-5-11-33-19)30-16-13-15(24(25,26)27)8-9-17(16)31(18)22/h8-9,13-14,19H,4-7,10-12H2,1-3H3,(H,28,30)
InChIKeyVHFCCLRCZFRGFD-UHFFFAOYSA-N
XLogP5.48
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one (CID 70891319) is 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one is CC(C)(C)C(=O)c1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one?
The InChIKey is VHFCCLRCZFRGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-23(2,3)20(32)18-14-29-22-21(28-10-6-12-34-19-7-4-5-11-33-19)30-16-13-15(24(25,26)27)8-9-17(16)31(18)22/h8-9,13-14,19H,4-7,10-12H2,1-3H3,(H,28,30).
What are the key properties of 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one has a molecular weight of 478.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]propan-1-one is sourced from PubChem (CID 70891319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).