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

C22H23F2N3O2S — CID 126462065

IUPAC(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12
InChIInChI=1S/C22H23F2N3O2S/c23-17-7-6-16(10-18(17)24)11-26-8-9-27-20(12-26)21(28)25-19(22(27)29)14-30-13-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2,(H,25,28)/t19-,20+/m0/s1
InChIKeyHLNAXTLEHSEXKM-VQTJNVASSA-N
MW431.51 g/mol
LogP2.41
Rot. Bonds6

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

(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126462065) has the molecular formula C22H23F2N3O2S and a molecular weight of 431.51 g/mol. Its IUPAC name is (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126462065
Molecular FormulaC22H23F2N3O2S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12
InChIInChI=1S/C22H23F2N3O2S/c23-17-7-6-16(10-18(17)24)11-26-8-9-27-20(12-26)21(28)25-19(22(27)29)14-30-13-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2,(H,25,28)/t19-,20+/m0/s1
InChIKeyHLNAXTLEHSEXKM-VQTJNVASSA-N
XLogP2.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126462065) is (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](CSCc2ccccc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12.
What is the InChIKey of (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HLNAXTLEHSEXKM-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23F2N3O2S/c23-17-7-6-16(10-18(17)24)11-26-8-9-27-20(12-26)21(28)25-19(22(27)29)14-30-13-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2,(H,25,28)/t19-,20+/m0/s1.
What are the key properties of (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 431.51 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126462065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).