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

C12H12F3N3O — CID 58688281

IUPAC(4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
SMILESO=C1N[C@H]2CNCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)7-1-2-9-8(5-7)11(19)17-10-6-16-3-4-18(9)10/h1-2,5,10,16H,3-4,6H2,(H,17,19)/t10-/m1/s1
InChIKeyRYNSLLPSUAKQOW-SNVBAGLBSA-N
MW271.24 g/mol
LogP1.18
Rot. Bonds

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

(4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one (PubChem CID 58688281) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one.

Molecular Properties

Compound Name(4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
PubChem CID58688281
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
SMILESO=C1N[C@H]2CNCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)7-1-2-9-8(5-7)11(19)17-10-6-16-3-4-18(9)10/h1-2,5,10,16H,3-4,6H2,(H,17,19)/t10-/m1/s1
InChIKeyRYNSLLPSUAKQOW-SNVBAGLBSA-N
XLogP1.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The IUPAC name of (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one (CID 58688281) is (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one.
What is the SMILES notation for (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The canonical SMILES for (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one is O=C1N[C@H]2CNCCN2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
The InChIKey is RYNSLLPSUAKQOW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)7-1-2-9-8(5-7)11(19)17-10-6-16-3-4-18(9)10/h1-2,5,10,16H,3-4,6H2,(H,17,19)/t10-/m1/s1.
What are the key properties of (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one?
(4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one has a molecular weight of 271.24 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one is sourced from PubChem (CID 58688281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).