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

C31H31BrFN5O4 — CID 59204685

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

(6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59204685) has the molecular formula C31H31BrFN5O4 and a molecular weight of 636.52 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 59204685
• Molecular Formula: C31H31BrFN5O4
• Molecular Weight: 636.52 g/mol
• Exact Mass: 635.15
• IUPAC Name: (6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c(Br)c3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H31BrFN5O4/c1-2-14-36-20-29(40)37-27(16-21-8-11-24(39)12-9-21)30(41)35(18-23-10-13-26(33)25(32)15-23)19-28(37)38(36)31(42)34-17-22-6-4-3-5-7-22/h2-13,15,27-28,39H,1,14,16-20H2,(H,34,42)/t27-,28-/m0/s1
• InChIKey: ODXPNYPCKQFYIZ-NSOVKSMOSA-N
• XLogP: 4.03
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59204685) is (6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c(Br)c3)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is ODXPNYPCKQFYIZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H31BrFN5O4/c1-2-14-36-20-29(40)37-27(16-21-8-11-24(39)12-9-21)30(41)35(18-23-10-13-26(33)25(32)15-23)19-28(37)38(36)31(42)34-17-22-6-4-3-5-7-22/h2-13,15,27-28,39H,1,14,16-20H2,(H,34,42)/t27-,28-/m0/s1.

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

(6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 636.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[(3-bromo-4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 59204685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).