(6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C26H30F3N5O3 — CID 71218860

About (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 71218860) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 71218860
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@H]2N1C(=O)CN(CF)N2C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C26H30F3N5O3/c1-2-3-4-22-25(36)31(14-19-7-11-21(29)12-8-19)15-23-33(22)24(35)16-32(17-27)34(23)26(37)30-13-18-5-9-20(28)10-6-18/h5-12,22-23H,2-4,13-17H2,1H3,(H,30,37)/t22-,23-/m0/s1
• InChIKey: DKLZOAFWMMRMJJ-GOTSBHOMSA-N
• XLogP: 3.39
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 71218860) is (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCC[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@H]2N1C(=O)CN(CF)N2C(=O)NCc1ccc(F)cc1.

What is the InChIKey of (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is DKLZOAFWMMRMJJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-2-3-4-22-25(36)31(14-19-7-11-21(29)12-8-19)15-23-33(22)24(35)16-32(17-27)34(23)26(37)30-13-18-5-9-20(28)10-6-18/h5-12,22-23H,2-4,13-17H2,1H3,(H,30,37)/t22-,23-/m0/s1.

What are the key properties of (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 71218860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).