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

C37H36F2N6O4 — CID 118162441

IUPAC(6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(OCc4ccccc4)cc3F)C(=O)N(Cc3cccc(F)n3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H36F2N6O4/c1-2-18-43-24-35(46)44-32(19-28-16-17-30(20-31(28)38)49-25-27-12-7-4-8-13-27)36(47)42(22-29-14-9-15-33(39)41-29)23-34(44)45(43)37(48)40-21-26-10-5-3-6-11-26/h2-17,20,32,34H,1,18-19,21-25H2,(H,40,48)/t32-,34-/m0/s1
InChIKeyZZIGVTKSXQPCCJ-TWJUONSBSA-N
MW666.73 g/mol
LogP4.68
Rot. Bonds11

About (6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 118162441) has the molecular formula C37H36F2N6O4 and a molecular weight of 666.73 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID118162441
Molecular FormulaC37H36F2N6O4
Molecular Weight666.73 g/mol
Exact Mass666.28
IUPAC Name(6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(OCc4ccccc4)cc3F)C(=O)N(Cc3cccc(F)n3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H36F2N6O4/c1-2-18-43-24-35(46)44-32(19-28-16-17-30(20-31(28)38)49-25-27-12-7-4-8-13-27)36(47)42(22-29-14-9-15-33(39)41-29)23-34(44)45(43)37(48)40-21-26-10-5-3-6-11-26/h2-17,20,32,34H,1,18-19,21-25H2,(H,40,48)/t32-,34-/m0/s1
InChIKeyZZIGVTKSXQPCCJ-TWJUONSBSA-N
XLogP4.68
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.73
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 118162441) is (6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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(OCc4ccccc4)cc3F)C(=O)N(Cc3cccc(F)n3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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 ZZIGVTKSXQPCCJ-TWJUONSBSA-N. The full InChI is InChI=1S/C37H36F2N6O4/c1-2-18-43-24-35(46)44-32(19-28-16-17-30(20-31(28)38)49-25-27-12-7-4-8-13-27)36(47)42(22-29-14-9-15-33(39)41-29)23-34(44)45(43)37(48)40-21-26-10-5-3-6-11-26/h2-17,20,32,34H,1,18-19,21-25H2,(H,40,48)/t32-,34-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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 666.73 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-[(2-fluoro-4-phenylmethoxyphenyl)methyl]-8-[(6-fluoro-2-pyridinyl)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 118162441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).