(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C29H30F3N5O3 — CID 71222313

About (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 71222313) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 71222313
• Molecular Formula: C29H30F3N5O3
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.23
• IUPAC Name: (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: O=C1CN(CF)N(C(=O)NCc2ccccc2)[C@H]2CN(Cc3ccc(F)cc3F)C[C@H](Cc3ccc(O)cc3)N12
• InChI: InChI=1S/C29H30F3N5O3/c30-19-35-18-28(39)36-24(12-20-6-10-25(38)11-7-20)16-34(15-22-8-9-23(31)13-26(22)32)17-27(36)37(35)29(40)33-14-21-4-2-1-3-5-21/h1-11,13,24,27,38H,12,14-19H2,(H,33,40)/t24-,27-/m0/s1
• InChIKey: MBIDGOUNZJSFAW-IGKIAQTJSA-N
• XLogP: 3.62
• TPSA: 79.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 71222313) is (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=C1CN(CF)N(C(=O)NCc2ccccc2)[C@H]2CN(Cc3ccc(F)cc3F)C[C@H](Cc3ccc(O)cc3)N12.

What is the InChIKey of (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is MBIDGOUNZJSFAW-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c30-19-35-18-28(39)36-24(12-20-6-10-25(38)11-7-20)16-34(15-22-8-9-23(31)13-26(22)32)17-27(36)37(35)29(40)33-14-21-4-2-1-3-5-21/h1-11,13,24,27,38H,12,14-19H2,(H,33,40)/t24-,27-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 3.62, 7 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-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 71222313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).