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

C11H12ClN3O — CID 12986498

IUPAC(4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
SMILESO=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12
InChIInChI=1S/C11H12ClN3O/c12-7-1-2-8-9(5-7)15-4-3-13-6-10(15)11(16)14-8/h1-2,5,10,13H,3-4,6H2,(H,14,16)/t10-/m1/s1
InChIKeyDMKXWGJIDPBMPT-SNVBAGLBSA-N
MW237.69 g/mol
LogP1.07
Rot. Bonds

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

(4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one (PubChem CID 12986498) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one.

Molecular Properties

Compound Name(4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
PubChem CID12986498
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name(4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one
SMILESO=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12
InChIInChI=1S/C11H12ClN3O/c12-7-1-2-8-9(5-7)15-4-3-13-6-10(15)11(16)14-8/h1-2,5,10,13H,3-4,6H2,(H,14,16)/t10-/m1/s1
InChIKeyDMKXWGJIDPBMPT-SNVBAGLBSA-N
XLogP1.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one?
The IUPAC name of (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one (CID 12986498) is (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one.
What is the SMILES notation for (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one?
The canonical SMILES for (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one is O=C1Nc2ccc(Cl)cc2N2CCNC[C@H]12.
What is the InChIKey of (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one?
The InChIKey is DMKXWGJIDPBMPT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-7-1-2-8-9(5-7)15-4-3-13-6-10(15)11(16)14-8/h1-2,5,10,13H,3-4,6H2,(H,14,16)/t10-/m1/s1.
What are the key properties of (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one?
(4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one has a molecular weight of 237.69 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoxalin-5-one is sourced from PubChem (CID 12986498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).