(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

C16H22FN3O2 — CID 95225232

IUPAC(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCOc1ccc(CN2CCN3CCN(C)C(=O)[C@H]3C2)cc1F
InChIInChI=1S/C16H22FN3O2/c1-18-5-7-20-8-6-19(11-14(20)16(18)21)10-12-3-4-15(22-2)13(17)9-12/h3-4,9,14H,5-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyIJUMJEBLXFANDV-CQSZACIVSA-N
MW307.37 g/mol
LogP0.79
Rot. Bonds3

About (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (PubChem CID 95225232) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
PubChem CID95225232
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCOc1ccc(CN2CCN3CCN(C)C(=O)[C@H]3C2)cc1F
InChIInChI=1S/C16H22FN3O2/c1-18-5-7-20-8-6-19(11-14(20)16(18)21)10-12-3-4-15(22-2)13(17)9-12/h3-4,9,14H,5-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyIJUMJEBLXFANDV-CQSZACIVSA-N
XLogP0.79
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one with MolForge

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Related Compounds

1-(azetidin-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 66202694
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71836749
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]cyclohexan-1-ol
CID 110883553
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (CID 95225232) is (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is COc1ccc(CN2CCN3CCN(C)C(=O)[C@H]3C2)cc1F.
What is the InChIKey of (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The InChIKey is IJUMJEBLXFANDV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-18-5-7-20-8-6-19(11-14(20)16(18)21)10-12-3-4-15(22-2)13(17)9-12/h3-4,9,14H,5-8,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one has a molecular weight of 307.37 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95225232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).