4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde

C16H9ClF3N5O — CID 86752431

IUPAC4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde
SMILESO=Cc1nc2c(Cl)nc3cc(C(F)(F)F)ccc3n2c1Cc1ncc[nH]1
InChIInChI=1S/C16H9ClF3N5O/c17-14-15-24-10(7-26)12(6-13-21-3-4-22-13)25(15)11-2-1-8(16(18,19)20)5-9(11)23-14/h1-5,7H,6H2,(H,21,22)
InChIKeyYCJFJWNMPXAQNV-UHFFFAOYSA-N
MW379.73 g/mol
LogP3.68
Rot. Bonds3

About 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde

4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde (PubChem CID 86752431) has the molecular formula C16H9ClF3N5O and a molecular weight of 379.73 g/mol. Its IUPAC name is 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde
PubChem CID86752431
Molecular FormulaC16H9ClF3N5O
Molecular Weight379.73 g/mol
Exact Mass379.04
IUPAC Name4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde
SMILESO=Cc1nc2c(Cl)nc3cc(C(F)(F)F)ccc3n2c1Cc1ncc[nH]1
InChIInChI=1S/C16H9ClF3N5O/c17-14-15-24-10(7-26)12(6-13-21-3-4-22-13)25(15)11-2-1-8(16(18,19)20)5-9(11)23-14/h1-5,7H,6H2,(H,21,22)
InChIKeyYCJFJWNMPXAQNV-UHFFFAOYSA-N
XLogP3.68
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde?
The IUPAC name of 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde (CID 86752431) is 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde.
What is the SMILES notation for 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde?
The canonical SMILES for 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde is O=Cc1nc2c(Cl)nc3cc(C(F)(F)F)ccc3n2c1Cc1ncc[nH]1.
What is the InChIKey of 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde?
The InChIKey is YCJFJWNMPXAQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5O/c17-14-15-24-10(7-26)12(6-13-21-3-4-22-13)25(15)11-2-1-8(16(18,19)20)5-9(11)23-14/h1-5,7H,6H2,(H,21,22).
What are the key properties of 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde?
4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde has a molecular weight of 379.73 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1H-imidazol-2-ylmethyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline-2-carbaldehyde is sourced from PubChem (CID 86752431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).