(4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one

C12H11ClF3N3O — CID 10017993

IUPAC(4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
SMILESO=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
InChIInChI=1S/C12H11ClF3N3O/c13-7-4-9-8(3-6(7)12(14,15)16)18-11(20)10-5-17-1-2-19(9)10/h3-4,10,17H,1-2,5H2,(H,18,20)/t10-/m1/s1
InChIKeyLSFRIVKFHJGLDR-SNVBAGLBSA-N
MW305.69 g/mol
LogP2.09
Rot. Bonds

About (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one

(4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one (PubChem CID 10017993) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one.

Molecular Properties

Compound Name(4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
PubChem CID10017993
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name(4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
SMILESO=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
InChIInChI=1S/C12H11ClF3N3O/c13-7-4-9-8(3-6(7)12(14,15)16)18-11(20)10-5-17-1-2-19(9)10/h3-4,10,17H,1-2,5H2,(H,18,20)/t10-/m1/s1
InChIKeyLSFRIVKFHJGLDR-SNVBAGLBSA-N
XLogP2.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one with MolForge

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Related Compounds

9-Chloro-8-trifluoromethyl-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,2-a]quinoxalin-5-one
CID 9839494
6-Chloro-7-methyl-1,4-dihydro-quinoxaline-2,3-dione
CID 10512659
6-Chloro-7-trifluoromethyl-1,4-dihydro-2,3-quinoxalinedione
CID 10611689
(S)-9-Chloro-8-trifluoromethyl-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,2-a]quinoxalin-5-one
CID 12986497
(R)-9-Chloro-2,3,4,4a-tetrahydro-1H,6H-pyrazino[1,2-a]quinoxalin-5-one
CID 12986498
(R)-9-Chloro-8-trifluoromethyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
CID 44302714
6-Chloro-7-ethyl-1,4-dihydroquinoxaline-2,3-dione
CID 10823051
N-(3-chloro-4-methylphenyl)-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
CID 2872643
9-Chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
CID 9859535
2,3,4,4a-tetrahydro-8-trifluoromethyl-1H-pyrazino[1,2-a]quinoxalin-5(6H)-one
CID 20339414
8-Chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
CID 20378665
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
CID 2913587

Frequently Asked Questions

What is the IUPAC name of (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one?
The IUPAC name of (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one (CID 10017993) is (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one.
What is the SMILES notation for (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one?
The canonical SMILES for (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one is O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12.
What is the InChIKey of (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one?
The InChIKey is LSFRIVKFHJGLDR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c13-7-4-9-8(3-6(7)12(14,15)16)18-11(20)10-5-17-1-2-19(9)10/h3-4,10,17H,1-2,5H2,(H,18,20)/t10-/m1/s1.
What are the key properties of (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one?
(4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one has a molecular weight of 305.69 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one is sourced from PubChem (CID 10017993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).