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

C28H36FN5O4 — CID 70640945

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

(6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70640945) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 70640945
• Molecular Formula: C28H36FN5O4
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.28
• IUPAC Name: (6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CCN1CC(=O)N2[C@@H](C(C)C)C(=O)N(CCOCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H36FN5O4/c1-4-32-18-25(35)33-24(34(32)28(37)30-16-21-8-6-5-7-9-21)17-31(27(36)26(33)20(2)3)14-15-38-19-22-10-12-23(29)13-11-22/h5-13,20,24,26H,4,14-19H2,1-3H3,(H,30,37)/t24-,26-/m0/s1
• InChIKey: FTFYTKHPDRNUIP-AHWVRZQESA-N
• XLogP: 2.83
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70640945) is (6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCN1CC(=O)N2[C@@H](C(C)C)C(=O)N(CCOCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is FTFYTKHPDRNUIP-AHWVRZQESA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-4-32-18-25(35)33-24(34(32)28(37)30-16-21-8-6-5-7-9-21)17-31(27(36)26(33)20(2)3)14-15-38-19-22-10-12-23(29)13-11-22/h5-13,20,24,26H,4,14-19H2,1-3H3,(H,30,37)/t24-,26-/m0/s1.

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

(6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 525.63 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70640945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).