4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol

C20H18F3N5O2 — CID 137051939

IUPAC4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol
SMILESNCCCNc1nc2ccc(C(F)(F)F)cc2n2c(-c3ccc(O)c(O)c3)cnc12
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)12-3-4-13-14(9-12)28-15(11-2-5-16(29)17(30)8-11)10-26-19(28)18(27-13)25-7-1-6-24/h2-5,8-10,29-30H,1,6-7,24H2,(H,25,27)
InChIKeyCPWGWKMHELPQLF-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.74
Rot. Bonds5

About 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol

4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol (PubChem CID 137051939) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol
PubChem CID137051939
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol
SMILESNCCCNc1nc2ccc(C(F)(F)F)cc2n2c(-c3ccc(O)c(O)c3)cnc12
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)12-3-4-13-14(9-12)28-15(11-2-5-16(29)17(30)8-11)10-26-19(28)18(27-13)25-7-1-6-24/h2-5,8-10,29-30H,1,6-7,24H2,(H,25,27)
InChIKeyCPWGWKMHELPQLF-UHFFFAOYSA-N
XLogP3.74
TPSA108.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol?
The IUPAC name of 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol (CID 137051939) is 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol is NCCCNc1nc2ccc(C(F)(F)F)cc2n2c(-c3ccc(O)c(O)c3)cnc12.
What is the InChIKey of 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol?
The InChIKey is CPWGWKMHELPQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-20(22,23)12-3-4-13-14(9-12)28-15(11-2-5-16(29)17(30)8-11)10-26-19(28)18(27-13)25-7-1-6-24/h2-5,8-10,29-30H,1,6-7,24H2,(H,25,27).
What are the key properties of 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol?
4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol has a molecular weight of 417.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropylamino)-8-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzene-1,2-diol is sourced from PubChem (CID 137051939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).