(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

C24H36FN5O3S — CID 58888152

IUPAC(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
SMILESCCCCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O
InChIInChI=1S/C24H36FN5O3S/c1-4-5-6-7-13-28-16-21-29(20(23(28)32)12-14-34-3)22(31)17-27(2)30(21)24(33)26-15-18-8-10-19(25)11-9-18/h8-11,20-21H,4-7,12-17H2,1-3H3,(H,26,33)/t20-,21-/m0/s1
InChIKeyGVIJYLIIOFJLAA-SFTDATJTSA-N
MW493.65 g/mol
LogP2.90
Rot. Bonds10

About (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

(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 (PubChem CID 58888152) has the molecular formula C24H36FN5O3S and a molecular weight of 493.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58888152
Molecular FormulaC24H36FN5O3S
Molecular Weight493.65 g/mol
Exact Mass493.25
IUPAC Name(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
SMILESCCCCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O
InChIInChI=1S/C24H36FN5O3S/c1-4-5-6-7-13-28-16-21-29(20(23(28)32)12-14-34-3)22(31)17-27(2)30(21)24(33)26-15-18-8-10-19(25)11-9-18/h8-11,20-21H,4-7,12-17H2,1-3H3,(H,26,33)/t20-,21-/m0/s1
InChIKeyGVIJYLIIOFJLAA-SFTDATJTSA-N
XLogP2.90
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O.
What is the InChIKey of (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?
The InChIKey is GVIJYLIIOFJLAA-SFTDATJTSA-N. The full InChI is InChI=1S/C24H36FN5O3S/c1-4-5-6-7-13-28-16-21-29(20(23(28)32)12-14-34-3)22(31)17-27(2)30(21)24(33)26-15-18-8-10-19(25)11-9-18/h8-11,20-21H,4-7,12-17H2,1-3H3,(H,26,33)/t20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.65 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58888152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).