6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid

C13H12F3N3O3 — CID 69391984

IUPAC6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid
SMILESO=C1NC2CN(C(=O)O)CCN2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)7-1-2-8-9(5-7)19-4-3-18(12(21)22)6-10(19)17-11(8)20/h1-2,5,10H,3-4,6H2,(H,17,20)(H,21,22)
InChIKeyAEIINICDKUASCF-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.57
Rot. Bonds

About 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid

6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid (PubChem CID 69391984) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid
PubChem CID69391984
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid
SMILESO=C1NC2CN(C(=O)O)CCN2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)7-1-2-8-9(5-7)19-4-3-18(12(21)22)6-10(19)17-11(8)20/h1-2,5,10H,3-4,6H2,(H,17,20)(H,21,22)
InChIKeyAEIINICDKUASCF-UHFFFAOYSA-N
XLogP1.57
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid with MolForge

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Related Compounds

(5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
CID 11580077
(4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
CID 58688281
4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-1-carboxylic acid
CID 23112413
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
(3S)-3-methyl-4-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylic acid
CID 68742148
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
CID 173039739
(3S)-3-(hydroxymethyl)-4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazine-1-carboxylic acid
CID 149432438
2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72699038
CID 149240889
CID 149240889
(5S)-5-cyclopropyl-5-[3-oxo-3-[7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]propyl]imidazolidine-2,4-dione
CID 166935727
3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135334

Frequently Asked Questions

What is the IUPAC name of 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid?
The IUPAC name of 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid (CID 69391984) is 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid.
What is the SMILES notation for 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid?
The canonical SMILES for 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid is O=C1NC2CN(C(=O)O)CCN2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid?
The InChIKey is AEIINICDKUASCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c14-13(15,16)7-1-2-8-9(5-7)19-4-3-18(12(21)22)6-10(19)17-11(8)20/h1-2,5,10H,3-4,6H2,(H,17,20)(H,21,22).
What are the key properties of 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid?
6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid has a molecular weight of 315.25 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-9-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazoline-3-carboxylic acid is sourced from PubChem (CID 69391984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).