(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C17H21F2N3O2 — CID 56855059

IUPAC(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)CCN2C1=O
InChIInChI=1S/C17H21F2N3O2/c1-10(2)15-17(24)22-6-5-21(9-14(22)16(23)20-15)8-11-3-4-12(18)13(19)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyCJHQQEXCGSFABB-CABCVRRESA-N
MW337.37 g/mol
LogP1.13
Rot. Bonds3

About (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56855059) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56855059
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)CCN2C1=O
InChIInChI=1S/C17H21F2N3O2/c1-10(2)15-17(24)22-6-5-21(9-14(22)16(23)20-15)8-11-3-4-12(18)13(19)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyCJHQQEXCGSFABB-CABCVRRESA-N
XLogP1.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7S,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461179
(7R,9aR)-2-[(5-methylthiophen-2-yl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854940
(7S,9aR)-7-propan-2-yl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854000
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3-fluoro-4-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855621
(7S,9aR)-7-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858687
1-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64966667
(7R,9aR)-2-[(3,4-dimethylphenyl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857278
(3S,5R,9R)-11-[(3,4-difluorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854771
(3S,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854982
(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856634
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460853
1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64954315

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56855059) is (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC(C)[C@@H]1NC(=O)[C@H]2CN(Cc3ccc(F)c(F)c3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is CJHQQEXCGSFABB-CABCVRRESA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-10(2)15-17(24)22-6-5-21(9-14(22)16(23)20-15)8-11-3-4-12(18)13(19)7-11/h3-4,7,10,14-15H,5-6,8-9H2,1-2H3,(H,20,23)/t14-,15+/m1/s1.
What are the key properties of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 337.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56855059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).