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

C33H34FN5O5 — CID 59204533

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

(6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59204533) has the molecular formula C33H34FN5O5 and a molecular weight of 599.66 g/mol. Its IUPAC name is (6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-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)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 59204533
• Molecular Formula: C33H34FN5O5
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.25
• IUPAC Name: (6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-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)N2C(CN(CCOCc3ccccc3F)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H34FN5O5/c1-2-16-37-22-31(41)38-29(19-24-12-14-27(40)15-13-24)32(42)36(17-18-44-23-26-10-6-7-11-28(26)34)21-30(38)39(37)33(43)35-20-25-8-4-3-5-9-25/h1,3-15,29-30,40H,16-23H2,(H,35,43)/t29-,30?/m0/s1
• InChIKey: STQJMMRWFZPGQX-UFXYQILXSA-N
• XLogP: 2.73
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
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)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-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)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59204533) is (6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-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)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-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)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-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)N2C(CN(CCOCc3ccccc3F)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1.

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

The InChIKey is STQJMMRWFZPGQX-UFXYQILXSA-N. The full InChI is InChI=1S/C33H34FN5O5/c1-2-16-37-22-31(41)38-29(19-24-12-14-27(40)15-13-24)32(42)36(17-18-44-23-26-10-6-7-11-28(26)34)21-30(38)39(37)33(43)35-20-25-8-4-3-5-9-25/h1,3-15,29-30,40H,16-23H2,(H,35,43)/t29-,30?/m0/s1.

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

(6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-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 599.66 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-6-[(4-hydroxyphenyl)methyl]-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 59204533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).