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

C26H29F3N4O3 — CID 59333324

IUPAC4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one
SMILESCC(C)(C)C(=O)C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C26H29F3N4O3/c1-25(2,3)21(34)11-9-18-16-31-24-23(30-12-6-14-36-22-7-4-5-13-35-22)32-19-15-17(26(27,28)29)8-10-20(19)33(18)24/h8,10,15-16,22H,4-7,12-14H2,1-3H3,(H,30,32)
InChIKeyGQARCLTVLLDUOO-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.21
Rot. Bonds6

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

4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one (PubChem CID 59333324) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one
PubChem CID59333324
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one
SMILESCC(C)(C)C(=O)C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C26H29F3N4O3/c1-25(2,3)21(34)11-9-18-16-31-24-23(30-12-6-14-36-22-7-4-5-13-35-22)32-19-15-17(26(27,28)29)8-10-20(19)33(18)24/h8,10,15-16,22H,4-7,12-14H2,1-3H3,(H,30,32)
InChIKeyGQARCLTVLLDUOO-UHFFFAOYSA-N
XLogP5.21
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one?
The IUPAC name of 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one (CID 59333324) is 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one.
What is the SMILES notation for 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one?
The canonical SMILES for 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one is CC(C)(C)C(=O)C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one?
The InChIKey is GQARCLTVLLDUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-25(2,3)21(34)11-9-18-16-31-24-23(30-12-6-14-36-22-7-4-5-13-35-22)32-19-15-17(26(27,28)29)8-10-20(19)33(18)24/h8,10,15-16,22H,4-7,12-14H2,1-3H3,(H,30,32).
What are the key properties of 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one?
4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one has a molecular weight of 502.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one is sourced from PubChem (CID 59333324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).