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

C29H32FN5O5 — CID 88884918

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

(6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 88884918) has the molecular formula C29H32FN5O5 and a molecular weight of 549.60 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 88884918
• Molecular Formula: C29H32FN5O5
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: (6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C#CCN1CC(=O)N2[C@@H](CC(C)=O)C(=O)N(CCOCc3cccc(F)c3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H32FN5O5/c1-3-12-33-19-27(37)34-25(15-21(2)36)28(38)32(13-14-40-20-23-10-7-11-24(30)16-23)18-26(34)35(33)29(39)31-17-22-8-5-4-6-9-22/h1,4-11,16,25-26H,12-15,17-20H2,2H3,(H,31,39)/t25-,26-/m0/s1
• InChIKey: RBGAKWPMBHKKDN-UIOOFZCWSA-N
• XLogP: 1.76
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
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 (6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 88884918) is (6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2[C@@H](CC(C)=O)C(=O)N(CCOCc3cccc(F)c3)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is RBGAKWPMBHKKDN-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H32FN5O5/c1-3-12-33-19-27(37)34-25(15-21(2)36)28(38)32(13-14-40-20-23-10-7-11-24(30)16-23)18-26(34)35(33)29(39)31-17-22-8-5-4-6-9-22/h1,4-11,16,25-26H,12-15,17-20H2,2H3,(H,31,39)/t25-,26-/m0/s1.

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

(6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 1.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[2-[(3-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-(2-oxopropyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 88884918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).