1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

C16H10F3N5O3 — CID 18928140

IUPAC1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1Cn1ccnc1
InChIInChI=1S/C16H10F3N5O3/c17-16(18,19)8-1-2-10-9(5-8)21-14(25)13-22-12(15(26)27)11(24(10)13)6-23-4-3-20-7-23/h1-5,7H,6H2,(H,21,25)(H,26,27)
InChIKeyUPPYOVNWKCYAKJ-UHFFFAOYSA-N
MW377.28 g/mol
LogP2.14
Rot. Bonds3

About 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 18928140) has the molecular formula C16H10F3N5O3 and a molecular weight of 377.28 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID18928140
Molecular FormulaC16H10F3N5O3
Molecular Weight377.28 g/mol
Exact Mass377.07
IUPAC Name1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1Cn1ccnc1
InChIInChI=1S/C16H10F3N5O3/c17-16(18,19)8-1-2-10-9(5-8)21-14(25)13-22-12(15(26)27)11(24(10)13)6-23-4-3-20-7-23/h1-5,7H,6H2,(H,21,25)(H,26,27)
InChIKeyUPPYOVNWKCYAKJ-UHFFFAOYSA-N
XLogP2.14
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 18928140) is 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is O=C(O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1Cn1ccnc1.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is UPPYOVNWKCYAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O3/c17-16(18,19)8-1-2-10-9(5-8)21-14(25)13-22-12(15(26)27)11(24(10)13)6-23-4-3-20-7-23/h1-5,7H,6H2,(H,21,25)(H,26,27).
What are the key properties of 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 377.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazol-1-ylmethyl)-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 18928140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).