(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C31H30FN5O3 — CID 58889938

About (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58889938) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58889938
• Molecular Formula: C31H30FN5O3
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.23
• IUPAC Name: (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C#CCN1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(C(C)c3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H30FN5O3/c1-3-18-34-21-28(38)36-27(37(34)31(40)33-19-23-10-6-4-7-11-23)20-35(22(2)24-14-16-26(32)17-15-24)30(39)29(36)25-12-8-5-9-13-25/h1,4-17,22,27,29H,18-21H2,2H3,(H,33,40)/t22?,27-,29-/m0/s1
• InChIKey: CIOJHZCSIQHAKW-KCPQSXFMSA-N
• XLogP: 3.70
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889938) is (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-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-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2[C@@H](c3ccccc3)C(=O)N(C(C)c3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is CIOJHZCSIQHAKW-KCPQSXFMSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-3-18-34-21-28(38)36-27(37(34)31(40)33-19-23-10-6-4-7-11-23)20-35(22(2)24-14-16-26(32)17-15-24)30(39)29(36)25-12-8-5-9-13-25/h1,4-17,22,27,29H,18-21H2,2H3,(H,33,40)/t22?,27-,29-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58889938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).