2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

C13H13F3N2O2 — CID 115502303

IUPAC2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESCOC1CC2C(=O)Nc3cc(C(F)(F)F)ccc3N2C1
InChIInChI=1S/C13H13F3N2O2/c1-20-8-5-11-12(19)17-9-4-7(13(14,15)16)2-3-10(9)18(11)6-8/h2-4,8,11H,5-6H2,1H3,(H,17,19)
InChIKeyWNWCYTGTDACLAZ-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.25
Rot. Bonds1

About 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 115502303) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID115502303
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESCOC1CC2C(=O)Nc3cc(C(F)(F)F)ccc3N2C1
InChIInChI=1S/C13H13F3N2O2/c1-20-8-5-11-12(19)17-9-4-7(13(14,15)16)2-3-10(9)18(11)6-8/h2-4,8,11H,5-6H2,1H3,(H,17,19)
InChIKeyWNWCYTGTDACLAZ-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one with MolForge

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Related Compounds

2-methoxy-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 115502386
3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 115095615
4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 115323552
8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3875203
8-prop-2-enoxy-2-[3-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 85006566
2-(furan-2-yl)-8-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3744126
10-ethyl-7-(trifluoromethyl)-3,3a,5,10a-tetrahydro-1H-furo[3,4-b][1,5]benzodiazepin-4-one
CID 115502343
4-methyl-7-(trifluoromethyl)spiro[1H-quinoxaline-3,1'-cyclobutane]-2-one
CID 115097432
(3S)-3-fluoro-6-(trifluoromethyl)-1,3-dihydroindol-2-one
CID 124938881
4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 79679365
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 45271531

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (CID 115502303) is 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is COC1CC2C(=O)Nc3cc(C(F)(F)F)ccc3N2C1.
What is the InChIKey of 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is WNWCYTGTDACLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-20-8-5-11-12(19)17-9-4-7(13(14,15)16)2-3-10(9)18(11)6-8/h2-4,8,11H,5-6H2,1H3,(H,17,19).
What are the key properties of 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 286.25 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 115502303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).