(9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine

C17H26FN3O2S — CID 124876390

IUPAC(9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine
SMILESCC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(Cc3ccc(F)cc3)CCN21
InChIInChI=1S/C17H26FN3O2S/c1-17(2)13-20(24(3,22)23)12-16-11-19(8-9-21(16)17)10-14-4-6-15(18)7-5-14/h4-7,16H,8-13H2,1-3H3/t16-/m0/s1
InChIKeyNBEUPOJAIOMIFK-INIZCTEOSA-N
MW355.48 g/mol
LogP1.37
Rot. Bonds3

About (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine

(9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine (PubChem CID 124876390) has the molecular formula C17H26FN3O2S and a molecular weight of 355.48 g/mol. Its IUPAC name is (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine.

Molecular Properties

Compound Name(9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine
PubChem CID124876390
Molecular FormulaC17H26FN3O2S
Molecular Weight355.48 g/mol
Exact Mass355.17
IUPAC Name(9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine
SMILESCC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(Cc3ccc(F)cc3)CCN21
InChIInChI=1S/C17H26FN3O2S/c1-17(2)13-20(24(3,22)23)12-16-11-19(8-9-21(16)17)10-14-4-6-15(18)7-5-14/h4-7,16H,8-13H2,1-3H3/t16-/m0/s1
InChIKeyNBEUPOJAIOMIFK-INIZCTEOSA-N
XLogP1.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3aS,8aR)-5-[(4-fluorophenyl)methyl]-2-methylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378737
7-[(4-fluorophenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 163059698
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-cyclopropylsulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 165435705
(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72940483
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
(8aR)-2-cyclohexyl-7-[(4-fluorophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537121
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 169122987
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244850
8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane
CID 131660791
1-[(4-fluorophenyl)methyl]-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 3847753

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine?
The IUPAC name of (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine (CID 124876390) is (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine.
What is the SMILES notation for (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine?
The canonical SMILES for (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine is CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(Cc3ccc(F)cc3)CCN21.
What is the InChIKey of (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine?
The InChIKey is NBEUPOJAIOMIFK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26FN3O2S/c1-17(2)13-20(24(3,22)23)12-16-11-19(8-9-21(16)17)10-14-4-6-15(18)7-5-14/h4-7,16H,8-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine?
(9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine has a molecular weight of 355.48 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-[(4-fluorophenyl)methyl]-4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine is sourced from PubChem (CID 124876390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).