1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

C17H12F3N5O3 — CID 18928122

IUPAC1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1nccn1Cc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C17H12F3N5O3/c1-8-21-4-5-24(8)7-12-13(16(27)28)23-14-15(26)22-10-6-9(17(18,19)20)2-3-11(10)25(12)14/h2-6H,7H2,1H3,(H,22,26)(H,27,28)
InChIKeyNTVUFLADHKVUDG-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.45
Rot. Bonds3

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

1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 18928122) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID18928122
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Name1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1nccn1Cc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C17H12F3N5O3/c1-8-21-4-5-24(8)7-12-13(16(27)28)23-14-15(26)22-10-6-9(17(18,19)20)2-3-11(10)25(12)14/h2-6H,7H2,1H3,(H,22,26)(H,27,28)
InChIKeyNTVUFLADHKVUDG-UHFFFAOYSA-N
XLogP2.45
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 10480246
tert-butyl 5-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 10528688
tert-butyl 5-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 10719467
tert-butyl 5-[(3R)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 10790331
tert-butyl 5-[(3S)-3-methylpiperazine-1-carbonyl]-7-(trifluoromethyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 10814009
8-(3-Carboxy-pyrrol-1-yl)-4-oxo-7-trifluoromethyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 11350297
1-[2-ethoxycarbonyl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-8-yl]pyrrole-3-carboxylic acid
CID 11419149
1-benzyl-4-oxo-5H-imidazo[1,5-a]quinoxaline-3-carboxylic acid
CID 12909310
2-Carboxy-1-methyl-7-trifluoromethylimidazo[1,2-a]quinoxalin-4(5H)-one
CID 9839704
US12077531, Ex. No. 63
CID 146451116
ethyl 1-methyl-4-oxo-8-pyrrol-1-yl-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 9931055
ethyl 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
CID 15817046

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 18928122) is 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is Cc1nccn1Cc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is NTVUFLADHKVUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c1-8-21-4-5-24(8)7-12-13(16(27)28)23-14-15(26)22-10-6-9(17(18,19)20)2-3-11(10)25(12)14/h2-6H,7H2,1H3,(H,22,26)(H,27,28).
What are the key properties of 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 391.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylimidazol-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 18928122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).