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

C26H30FN5O5 — CID 89383042

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

2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (PubChem CID 89383042) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• PubChem CID: 89383042
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• SMILES: C=C1[C@H](CC(=O)O)N2C(=O)CN(C)N(C(=O)NCc3ccc(F)cc3)[C@H]2CN1Cc1ccc(OC)cc1
• InChI: InChI=1S/C26H30FN5O5/c1-17-22(12-25(34)35)31-23(15-30(17)14-19-6-10-21(37-3)11-7-19)32(29(2)16-24(31)33)26(36)28-13-18-4-8-20(27)9-5-18/h4-11,22-23H,1,12-16H2,2-3H3,(H,28,36)(H,34,35)/t22-,23-/m0/s1
• InChIKey: RBXYXVYLKYXQRB-GOTSBHOMSA-N
• XLogP: 2.23
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (CID 89383042) is 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-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-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

The canonical SMILES for 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is C=C1[C@H](CC(=O)O)N2C(=O)CN(C)N(C(=O)NCc3ccc(F)cc3)[C@H]2CN1Cc1ccc(OC)cc1.

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

The InChIKey is RBXYXVYLKYXQRB-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-17-22(12-25(34)35)31-23(15-30(17)14-19-6-10-21(37-3)11-7-19)32(29(2)16-24(31)33)26(36)28-13-18-4-8-20(27)9-5-18/h4-11,22-23H,1,12-16H2,2-3H3,(H,28,36)(H,34,35)/t22-,23-/m0/s1.

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

2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 511.55 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 89383042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).