(6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C38H44FN5O3 — CID 88584406

About (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 88584406) has the molecular formula C38H44FN5O3 and a molecular weight of 637.80 g/mol. Its IUPAC name is (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 88584406
• Molecular Formula: C38H44FN5O3
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.34
• IUPAC Name: (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=C/C=C\C=C(/C)C[C@H]1C(=O)N(CC(C(/C=C\C=C)=C/C)c2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C38H44FN5O3/c1-6-9-12-15-28(4)23-34-37(46)42(25-33(30(8-3)16-10-7-2)31-17-13-11-14-18-31)26-35-43(34)36(45)27-41(5)44(35)38(47)40-24-29-19-21-32(39)22-20-29/h6-22,33-35H,1-2,23-27H2,3-5H3,(H,40,47)/b12-9-,16-10-,28-15+,30-8+/t33?,34-,35-/m0/s1
• InChIKey: CZAVCDHLIFZVED-HLNWPJPDSA-N
• XLogP: 6.11
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 88584406) is (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-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)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C/C=C\C=C(/C)C[C@H]1C(=O)N(CC(C(/C=C\C=C)=C/C)c2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.

What is the InChIKey of (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is CZAVCDHLIFZVED-HLNWPJPDSA-N. The full InChI is InChI=1S/C38H44FN5O3/c1-6-9-12-15-28(4)23-34-37(46)42(25-33(30(8-3)16-10-7-2)31-17-13-11-14-18-31)26-35-43(34)36(45)27-41(5)44(35)38(47)40-24-29-19-21-32(39)22-20-29/h6-22,33-35H,1-2,23-27H2,3-5H3,(H,40,47)/b12-9-,16-10-,28-15+,30-8+/t33?,34-,35-/m0/s1.

What are the key properties of (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 637.80 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 88584406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).