(9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C16H15F4N3O4 — CID 95135194

IUPAC(9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(C(=O)c3ccccc3OC(F)(F)C(F)F)C[C@@H]12
InChIInChI=1S/C16H15F4N3O4/c17-15(18)16(19,20)27-11-4-2-1-3-9(11)14(26)22-5-6-23-10(8-22)13(25)21-7-12(23)24/h1-4,10,15H,5-8H2,(H,21,25)/t10-/m0/s1
InChIKeyIOVVECUCFUQOQQ-JTQLQIEISA-N
MW389.31 g/mol
LogP0.71
Rot. Bonds4

About (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95135194) has the molecular formula C16H15F4N3O4 and a molecular weight of 389.31 g/mol. Its IUPAC name is (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95135194
Molecular FormulaC16H15F4N3O4
Molecular Weight389.31 g/mol
Exact Mass389.10
IUPAC Name(9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1NCC(=O)N2CCN(C(=O)c3ccccc3OC(F)(F)C(F)F)C[C@@H]12
InChIInChI=1S/C16H15F4N3O4/c17-15(18)16(19,20)27-11-4-2-1-3-9(11)14(26)22-5-6-23-10(8-22)13(25)21-7-12(23)24/h1-4,10,15H,5-8H2,(H,21,25)/t10-/m0/s1
InChIKeyIOVVECUCFUQOQQ-JTQLQIEISA-N
XLogP0.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9aR)-2-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95122453
2-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50973625
[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 70771171
2-(1H-indole-6-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50983370
2-(3-phenyltriazole-4-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50964156
(9aR)-2-(8-fluoroquinoline-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95131147
(9aR)-2-[2-(2-chlorophenyl)acetyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 125176540
(3aR,6aR)-5-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139598532
[3-[(6,7-difluoroquinoxalin-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 74829936
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
[(3S)-3-[[(6-chloro-1H-indol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 141253333
2-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50951633

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 95135194) is (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1NCC(=O)N2CCN(C(=O)c3ccccc3OC(F)(F)C(F)F)C[C@@H]12.
What is the InChIKey of (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is IOVVECUCFUQOQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15F4N3O4/c17-15(18)16(19,20)27-11-4-2-1-3-9(11)14(26)22-5-6-23-10(8-22)13(25)21-7-12(23)24/h1-4,10,15H,5-8H2,(H,21,25)/t10-/m0/s1.
What are the key properties of (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 389.31 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95135194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).