2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

C24H26FN5O5 — CID 58888638

About 2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (PubChem CID 58888638) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• PubChem CID: 58888638
• Molecular Formula: C24H26FN5O5
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.19
• IUPAC Name: 2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• SMILES: CN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C24H26FN5O5/c1-27-15-21(31)29-19(11-22(32)33)23(34)28(13-17-5-3-2-4-6-17)14-20(29)30(27)24(35)26-12-16-7-9-18(25)10-8-16/h2-10,19-20H,11-15H2,1H3,(H,26,35)(H,32,33)/t19-,20-/m0/s1
• InChIKey: HAHZANPVZUNJRL-PMACEKPBSA-N
• XLogP: 1.24
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (CID 58888638) is 2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-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)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

The canonical SMILES for 2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is CN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(Cc3ccccc3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1.

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

The InChIKey is HAHZANPVZUNJRL-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26FN5O5/c1-27-15-21(31)29-19(11-22(32)33)23(34)28(13-17-5-3-2-4-6-17)14-20(29)30(27)24(35)26-12-16-7-9-18(25)10-8-16/h2-10,19-20H,11-15H2,1H3,(H,26,35)(H,32,33)/t19-,20-/m0/s1.

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

2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 483.50 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 58888638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).