(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C33H40FN5O3 — CID 89355190

About (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 89355190) has the molecular formula C33H40FN5O3 and a molecular weight of 573.71 g/mol. Its IUPAC name is (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-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-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 89355190
• Molecular Formula: C33H40FN5O3
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.31
• IUPAC Name: (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=C(/C=C\C=C/C)C(CN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](C(C)C)C1=O)c1ccccc1
• InChI: InChI=1S/C33H40FN5O3/c1-6-7-9-12-24(4)28(26-13-10-8-11-14-26)20-37-21-29-38(31(23(2)3)32(37)41)30(40)22-36(5)39(29)33(42)35-19-25-15-17-27(34)18-16-25/h6-18,23,28-29,31H,4,19-22H2,1-3,5H3,(H,35,42)/b7-6-,12-9-/t28?,29-,31-/m0/s1
• InChIKey: DBFGXBQONZBFBM-JLKVQMPBSA-N
• XLogP: 4.69
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	4.69
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)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-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-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 89355190) is (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-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-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-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-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C(/C=C\C=C/C)C(CN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](C(C)C)C1=O)c1ccccc1.

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

The InChIKey is DBFGXBQONZBFBM-JLKVQMPBSA-N. The full InChI is InChI=1S/C33H40FN5O3/c1-6-7-9-12-24(4)28(26-13-10-8-11-14-26)20-37-21-29-38(31(23(2)3)32(37)41)30(40)22-36(5)39(29)33(42)35-19-25-15-17-27(34)18-16-25/h6-18,23,28-29,31H,4,19-22H2,1-3,5H3,(H,35,42)/b7-6-,12-9-/t28?,29-,31-/m0/s1.

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

(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-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 573.71 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-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 89355190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).