8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one

C11H12ClN3O — CID 46230094

IUPAC8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
SMILESO=C1NC2CNCCN2c2ccc(Cl)cc21
InChIInChI=1S/C11H12ClN3O/c12-7-1-2-9-8(5-7)11(16)14-10-6-13-3-4-15(9)10/h1-2,5,10,13H,3-4,6H2,(H,14,16)
InChIKeyCWJOBEOKOYQOQU-UHFFFAOYSA-N
MW237.69 g/mol
LogP0.82
Rot. Bonds

About 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one

8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one (PubChem CID 46230094) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one.

Molecular Properties

Compound Name8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
PubChem CID46230094
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
SMILESO=C1NC2CNCCN2c2ccc(Cl)cc21
InChIInChI=1S/C11H12ClN3O/c12-7-1-2-9-8(5-7)11(16)14-10-6-13-3-4-15(9)10/h1-2,5,10,13H,3-4,6H2,(H,14,16)
InChIKeyCWJOBEOKOYQOQU-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The IUPAC name of 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one (CID 46230094) is 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one.
What is the SMILES notation for 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The canonical SMILES for 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one is O=C1NC2CNCCN2c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The InChIKey is CWJOBEOKOYQOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-7-1-2-9-8(5-7)11(16)14-10-6-13-3-4-15(9)10/h1-2,5,10,13H,3-4,6H2,(H,14,16).
What are the key properties of 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one has a molecular weight of 237.69 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one is sourced from PubChem (CID 46230094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).