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

C29H34FN5O3 — CID 87151229

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

N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 87151229) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 87151229
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C#CCN1CC(=O)N2C([C@@H](C)CC)C(=O)N(CCc3ccc(F)cc3)CC2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H34FN5O3/c1-4-16-33-20-26(36)34-25(35(33)29(38)31-18-23-9-7-6-8-10-23)19-32(28(37)27(34)21(3)5-2)17-15-22-11-13-24(30)14-12-22/h1,6-14,21,25,27H,5,15-20H2,2-3H3,(H,31,38)/t21-,25?,27?/m0/s1
• InChIKey: XQNNKOKTXJBPEK-WSFMRIJLSA-N
• XLogP: 2.86
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	2.86
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 N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 87151229) is N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2C([C@@H](C)CC)C(=O)N(CCc3ccc(F)cc3)CC2N1C(=O)NCc1ccccc1.

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

The InChIKey is XQNNKOKTXJBPEK-WSFMRIJLSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-4-16-33-20-26(36)34-25(35(33)29(38)31-18-23-9-7-6-8-10-23)19-32(28(37)27(34)21(3)5-2)17-15-22-11-13-24(30)14-12-22/h1,6-14,21,25,27H,5,15-20H2,2-3H3,(H,31,38)/t21-,25?,27?/m0/s1.

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

N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 87151229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).