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

C25H29ClFN5O3S — CID 71218771

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

(6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 71218771) has the molecular formula C25H29ClFN5O3S and a molecular weight of 534.06 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-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-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 71218771
• Molecular Formula: C25H29ClFN5O3S
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.17
• IUPAC Name: (6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CSCC[C@H]1C(=O)N(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(CF)N2C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H29ClFN5O3S/c1-36-12-11-21-24(34)29(14-19-9-5-6-10-20(19)26)15-22-31(21)23(33)16-30(17-27)32(22)25(35)28-13-18-7-3-2-4-8-18/h2-10,21-22H,11-17H2,1H3,(H,28,35)/t21-,22-/m0/s1
• InChIKey: JLQBRQQDKBZCRC-VXKWHMMOSA-N
• XLogP: 3.33
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-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-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 71218771) is (6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-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-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-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-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-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(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(CF)N2C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is JLQBRQQDKBZCRC-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H29ClFN5O3S/c1-36-12-11-21-24(34)29(14-19-9-5-6-10-20(19)26)15-22-31(21)23(33)16-30(17-27)32(22)25(35)28-13-18-7-3-2-4-8-18/h2-10,21-22H,11-17H2,1H3,(H,28,35)/t21-,22-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-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 534.06 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-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 71218771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).