3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

C13H13F3N2O2 — CID 45271531

IUPAC3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2N2CCCCC12
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)20-8-4-5-10-9(7-8)17-12(19)11-3-1-2-6-18(10)11/h4-5,7,11H,1-3,6H2,(H,17,19)
InChIKeyQDYHMDMPJHHNFT-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.90
Rot. Bonds1

About 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one

3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (PubChem CID 45271531) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.

Molecular Properties

Compound Name3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
PubChem CID45271531
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
SMILESO=C1Nc2cc(OC(F)(F)F)ccc2N2CCCCC12
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)20-8-4-5-10-9(7-8)17-12(19)11-3-1-2-6-18(10)11/h4-5,7,11H,1-3,6H2,(H,17,19)
InChIKeyQDYHMDMPJHHNFT-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The IUPAC name of 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one (CID 45271531) is 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one.
What is the SMILES notation for 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The canonical SMILES for 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is O=C1Nc2cc(OC(F)(F)F)ccc2N2CCCCC12.
What is the InChIKey of 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
The InChIKey is QDYHMDMPJHHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)20-8-4-5-10-9(7-8)17-12(19)11-3-1-2-6-18(10)11/h4-5,7,11H,1-3,6H2,(H,17,19).
What are the key properties of 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one?
3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one has a molecular weight of 286.25 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one is sourced from PubChem (CID 45271531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).