2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

C27H28FN5O5 — CID 58889568

About 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (PubChem CID 58889568) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• PubChem CID: 58889568
• Molecular Formula: C27H28FN5O5
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.21
• IUPAC Name: 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• SMILES: C#CCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(CCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H28FN5O5/c1-2-13-31-18-24(34)32-22(15-25(35)36)26(37)30(14-12-19-8-10-21(28)11-9-19)17-23(32)33(31)27(38)29-16-20-6-4-3-5-7-20/h1,3-11,22-23H,12-18H2,(H,29,38)(H,35,36)/t22-,23-/m0/s1
• InChIKey: LNUIUNGHRUBNGP-GOTSBHOMSA-N
• XLogP: 1.28
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

The IUPAC name of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (CID 58889568) is 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

What is the SMILES notation for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

The canonical SMILES for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is C#CCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(CCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

The InChIKey is LNUIUNGHRUBNGP-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-2-13-31-18-24(34)32-22(15-25(35)36)26(37)30(14-12-19-8-10-21(28)11-9-19)17-23(32)33(31)27(38)29-16-20-6-4-3-5-7-20/h1,3-11,22-23H,12-18H2,(H,29,38)(H,35,36)/t22-,23-/m0/s1.

What are the key properties of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 521.55 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 58889568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).