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

C28H30FN5O6 — CID 58889850

About 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]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)methoxy]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 58889850) has the molecular formula C28H30FN5O6 and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]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)methoxy]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: 58889850
• Molecular Formula: C28H30FN5O6
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]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(CCOCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H30FN5O6/c1-2-12-32-18-25(35)33-23(15-26(36)37)27(38)31(13-14-40-19-21-8-10-22(29)11-9-21)17-24(33)34(32)28(39)30-16-20-6-4-3-5-7-20/h1,3-11,23-24H,12-19H2,(H,30,39)(H,36,37)/t23-,24-/m0/s1
• InChIKey: XSXWPSINIMZZCQ-ZEQRLZLVSA-N
• XLogP: 1.26
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)methoxy]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)methoxy]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 58889850) is 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]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)methoxy]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)methoxy]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(CCOCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]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 XSXWPSINIMZZCQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30FN5O6/c1-2-12-32-18-25(35)33-23(15-26(36)37)27(38)31(13-14-40-19-21-8-10-22(29)11-9-21)17-24(33)34(32)28(39)30-16-20-6-4-3-5-7-20/h1,3-11,23-24H,12-19H2,(H,30,39)(H,36,37)/t23-,24-/m0/s1.

What are the key properties of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]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)methoxy]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 551.58 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]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 58889850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).