(6S,9aS)-N-benzyl-6-[(2,6-difluoro-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

C37H35F3N6O4 — CID 118162399

IUPAC(6S,9aS)-N-benzyl-6-[(2,6-difluoro-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](Cc3c(F)cc(OCc4ccccc4)cc3F)C(=O)N(Cc3cccc(F)n3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H35F3N6O4/c1-2-16-44-23-35(47)45-32(19-29-30(38)17-28(18-31(29)39)50-24-26-12-7-4-8-13-26)36(48)43(21-27-14-9-15-33(40)42-27)22-34(45)46(44)37(49)41-20-25-10-5-3-6-11-25/h2-15,17-18,32,34H,1,16,19-24H2,(H,41,49)/t32-,34-/m0/s1
InChIKeyRNGLCJGANXKWCF-TWJUONSBSA-N
MW684.72 g/mol
LogP4.81
Rot. Bonds11

About (6S,9aS)-N-benzyl-6-[(2,6-difluoro-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-[(2,6-difluoro-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 118162399) has the molecular formula C37H35F3N6O4 and a molecular weight of 684.72 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(2,6-difluoro-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-[(2,6-difluoro-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 CID118162399
Molecular FormulaC37H35F3N6O4
Molecular Weight684.72 g/mol
Exact Mass684.27
IUPAC Name(6S,9aS)-N-benzyl-6-[(2,6-difluoro-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](Cc3c(F)cc(OCc4ccccc4)cc3F)C(=O)N(Cc3cccc(F)n3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C37H35F3N6O4/c1-2-16-44-23-35(47)45-32(19-29-30(38)17-28(18-31(29)39)50-24-26-12-7-4-8-13-26)36(48)43(21-27-14-9-15-33(40)42-27)22-34(45)46(44)37(49)41-20-25-10-5-3-6-11-25/h2-15,17-18,32,34H,1,16,19-24H2,(H,41,49)/t32-,34-/m0/s1
InChIKeyRNGLCJGANXKWCF-TWJUONSBSA-N
XLogP4.81
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.72
LogP ≤ 54.81
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-[(2,6-difluoro-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

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(2,6-difluoro-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-[(2,6-difluoro-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 118162399) is (6S,9aS)-N-benzyl-6-[(2,6-difluoro-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-[(2,6-difluoro-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-[(2,6-difluoro-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](Cc3c(F)cc(OCc4ccccc4)cc3F)C(=O)N(Cc3cccc(F)n3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-[(2,6-difluoro-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 RNGLCJGANXKWCF-TWJUONSBSA-N. The full InChI is InChI=1S/C37H35F3N6O4/c1-2-16-44-23-35(47)45-32(19-29-30(38)17-28(18-31(29)39)50-24-26-12-7-4-8-13-26)36(48)43(21-27-14-9-15-33(40)42-27)22-34(45)46(44)37(49)41-20-25-10-5-3-6-11-25/h2-15,17-18,32,34H,1,16,19-24H2,(H,41,49)/t32-,34-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-[(2,6-difluoro-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-[(2,6-difluoro-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 684.72 g/mol, XLogP of 4.81, 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-[(2,6-difluoro-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 118162399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).