1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C16H18F2N4O3 — CID 142956686

IUPAC1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCC(=O)N1C2CN(Cc3ccc(F)cc3F)C(=O)CN2C(=O)CN1C
InChIInChI=1S/C16H18F2N4O3/c1-10(23)22-14-7-20(6-11-3-4-12(17)5-13(11)18)15(24)9-21(14)16(25)8-19(22)2/h3-5,14H,6-9H2,1-2H3
InChIKeyZKSPVYPBXHLSAE-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.17
Rot. Bonds2

About 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 142956686) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

Compound Name1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
PubChem CID142956686
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCC(=O)N1C2CN(Cc3ccc(F)cc3F)C(=O)CN2C(=O)CN1C
InChIInChI=1S/C16H18F2N4O3/c1-10(23)22-14-7-20(6-11-3-4-12(17)5-13(11)18)15(24)9-21(14)16(25)8-19(22)2/h3-5,14H,6-9H2,1-2H3
InChIKeyZKSPVYPBXHLSAE-UHFFFAOYSA-N
XLogP0.17
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione with MolForge

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Related Compounds

butane;8-[(2,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145171
(9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145439
(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887845
2-[(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888461
1-[(2,4-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697391
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888386
1-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 77073122
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888407
(6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene
CID 142956035
4-(3-chloro-4-ethylbenzoyl)-1-[(2,4-difluorophenyl)methyl]piperazin-2-one
CID 154848686
(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 95362471
1-[(2,4-difluorophenyl)methyl]-3-(methylamino)pyrrolidin-2-one
CID 62228510

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The IUPAC name of 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 142956686) is 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.
What is the SMILES notation for 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The canonical SMILES for 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is CC(=O)N1C2CN(Cc3ccc(F)cc3F)C(=O)CN2C(=O)CN1C.
What is the InChIKey of 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The InChIKey is ZKSPVYPBXHLSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-10(23)22-14-7-20(6-11-3-4-12(17)5-13(11)18)15(24)9-21(14)16(25)8-19(22)2/h3-5,14H,6-9H2,1-2H3.
What are the key properties of 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 352.34 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 142956686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).