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

C29H34FN5O3 — CID 58889954

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

(6S,9aS)-N-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58889954) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-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-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58889954
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: (6S,9aS)-N-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-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](C(C)CC)C(=O)N(C(C)c3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H34FN5O3/c1-5-16-32-19-26(36)34-25(35(32)29(38)31-17-22-10-8-7-9-11-22)18-33(28(37)27(34)20(3)6-2)21(4)23-12-14-24(30)15-13-23/h1,7-15,20-21,25,27H,6,16-19H2,2-4H3,(H,31,38)/t20?,21?,25-,27-/m0/s1
• InChIKey: HHWIUNVTYGECPN-DLDJBKBTSA-N
• XLogP: 3.37
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-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-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889954) is (6S,9aS)-N-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-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-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-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-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-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](C(C)CC)C(=O)N(C(C)c3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is HHWIUNVTYGECPN-DLDJBKBTSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-5-16-32-19-26(36)34-25(35(32)29(38)31-17-22-10-8-7-9-11-22)18-33(28(37)27(34)20(3)6-2)21(4)23-12-14-24(30)15-13-23/h1,7-15,20-21,25,27H,6,16-19H2,2-4H3,(H,31,38)/t20?,21?,25-,27-/m0/s1.

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

(6S,9aS)-N-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58889954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).