(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C16H18FN3O4 — CID 125166210

IUPAC(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(C(=O)COc3ccc(F)cc3)C[C@H]2C1=O
InChIInChI=1S/C16H18FN3O4/c1-18-9-14(21)20-7-6-19(8-13(20)16(18)23)15(22)10-24-12-4-2-11(17)3-5-12/h2-5,13H,6-10H2,1H3/t13-/m0/s1
InChIKeyMVTCMFZWLUCANG-ZDUSSCGKSA-N
MW335.34 g/mol
LogP-0.28
Rot. Bonds3

About (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 125166210) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID125166210
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(C(=O)COc3ccc(F)cc3)C[C@H]2C1=O
InChIInChI=1S/C16H18FN3O4/c1-18-9-14(21)20-7-6-19(8-13(20)16(18)23)15(22)10-24-12-4-2-11(17)3-5-12/h2-5,13H,6-10H2,1H3/t13-/m0/s1
InChIKeyMVTCMFZWLUCANG-ZDUSSCGKSA-N
XLogP-0.28
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-(4-fluorophenoxy)acetyl]-2-[(4-fluorophenyl)methyl]-3,6,7,8,10,10a-hexahydropyrazino[1,2-a][1,4]diazepine-1,4-dione
CID 154579871
1-(3,4-dimethylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
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2-(4-fluorophenoxy)-1-(3-methyl-4-phenylpiperazin-1-yl)ethanone
CID 110707721
(9aS)-2-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95120098
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
(9aS)-2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95135254
8-methyl-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 118773848
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-(4-fluorophenoxy)-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 94527179
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
(9aR)-8-methyl-2-[2-(2-methyl-1H-indol-3-yl)acetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95207457

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 125166210) is (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CN1CC(=O)N2CCN(C(=O)COc3ccc(F)cc3)C[C@H]2C1=O.
What is the InChIKey of (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is MVTCMFZWLUCANG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-18-9-14(21)20-7-6-19(8-13(20)16(18)23)15(22)10-24-12-4-2-11(17)3-5-12/h2-5,13H,6-10H2,1H3/t13-/m0/s1.
What are the key properties of (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 335.34 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 125166210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).