(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C25H28Cl2FN5O3S — CID 58888753

IUPAC(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCSCC[C@H]1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H28Cl2FN5O3S/c1-30-15-23(34)32-21(9-10-37-2)24(35)31(13-17-5-8-19(26)20(27)11-17)14-22(32)33(30)25(36)29-12-16-3-6-18(28)7-4-16/h3-8,11,21-22H,9-10,12-15H2,1-2H3,(H,29,36)/t21-,22-/m0/s1
InChIKeyWFIJSFDQDYLPPG-VXKWHMMOSA-N
MW568.50 g/mol
LogP3.82
Rot. Bonds7

About (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888753) has the molecular formula C25H28Cl2FN5O3S and a molecular weight of 568.50 g/mol. Its IUPAC name is (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58888753
Molecular FormulaC25H28Cl2FN5O3S
Molecular Weight568.50 g/mol
Exact Mass567.13
IUPAC Name(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCSCC[C@H]1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H28Cl2FN5O3S/c1-30-15-23(34)32-21(9-10-37-2)24(35)31(13-17-5-8-19(26)20(27)11-17)14-22(32)33(30)25(36)29-12-16-3-6-18(28)7-4-16/h3-8,11,21-22H,9-10,12-15H2,1-2H3,(H,29,36)/t21-,22-/m0/s1
InChIKeyWFIJSFDQDYLPPG-VXKWHMMOSA-N
XLogP3.82
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11685271
(6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887772
(6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887784
(6S,9aS)-6-butan-2-yl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887796
(6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887863
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887909
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888005
(6S,9aS)-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888017
(6S,9aS)-8-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888028
(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888106
(6S,9aS)-N-[(4-fluorophenyl)methyl]-8-hexyl-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888152
(6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888228

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888753) is (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CSCC[C@H]1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is WFIJSFDQDYLPPG-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H28Cl2FN5O3S/c1-30-15-23(34)32-21(9-10-37-2)24(35)31(13-17-5-8-19(26)20(27)11-17)14-22(32)33(30)25(36)29-12-16-3-6-18(28)7-4-16/h3-8,11,21-22H,9-10,12-15H2,1-2H3,(H,29,36)/t21-,22-/m0/s1.
What are the key properties of (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 568.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).