(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C15H16F3N3O2 — CID 125177834

IUPAC(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(C(=O)Cc3ccc(F)c(F)c3F)C[C@H]12
InChIInChI=1S/C15H16F3N3O2/c16-10-2-1-9(13(17)14(10)18)7-12(22)21-6-5-20-4-3-19-15(23)11(20)8-21/h1-2,11H,3-8H2,(H,19,23)/t11-/m1/s1
InChIKeySNMSVTLQUVUFAY-LLVKDONJSA-N
MW327.31 g/mol
LogP0.29
Rot. Bonds2

About (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 125177834) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID125177834
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(C(=O)Cc3ccc(F)c(F)c3F)C[C@H]12
InChIInChI=1S/C15H16F3N3O2/c16-10-2-1-9(13(17)14(10)18)7-12(22)21-6-5-20-4-3-19-15(23)11(20)8-21/h1-2,11H,3-8H2,(H,19,23)/t11-/m1/s1
InChIKeySNMSVTLQUVUFAY-LLVKDONJSA-N
XLogP0.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95123348
2-[2-(2H-indazol-3-yl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50979999
(9aR)-2-[2-(2-oxopiperidin-1-yl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95123551
2-[4-(2-methylimidazol-1-yl)butanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50970432
2-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 77083820
(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95147563
9-[2-(3-methoxyphenyl)acetyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
CID 146074087
(3R)-3-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]pyrrolidin-2-one
CID 97070329
(9aR)-2-[3-(2-ethylimidazol-1-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95126514
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
(9aR)-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125170224
(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one
CID 95778162

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 125177834) is (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is O=C1NCCN2CCN(C(=O)Cc3ccc(F)c(F)c3F)C[C@H]12.
What is the InChIKey of (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is SNMSVTLQUVUFAY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-10-2-1-9(13(17)14(10)18)7-12(22)21-6-5-20-4-3-19-15(23)11(20)8-21/h1-2,11H,3-8H2,(H,19,23)/t11-/m1/s1.
What are the key properties of (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 327.31 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 125177834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).