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

C29H28Cl2FN5O3 — CID 58887863

IUPAC(6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C29H28Cl2FN5O3/c1-34-18-27(38)36-25(14-19-5-3-2-4-6-19)28(39)35(16-21-9-12-23(30)24(31)13-21)17-26(36)37(34)29(40)33-15-20-7-10-22(32)11-8-20/h2-13,25-26H,14-18H2,1H3,(H,33,40)/t25-,26-/m0/s1
InChIKeyKRRWLUVLFKCNDM-UIOOFZCWSA-N
MW584.48 g/mol
LogP4.31
Rot. Bonds6

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

(6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58887863) has the molecular formula C29H28Cl2FN5O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58887863
Molecular FormulaC29H28Cl2FN5O3
Molecular Weight584.48 g/mol
Exact Mass583.16
IUPAC Name(6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C29H28Cl2FN5O3/c1-34-18-27(38)36-25(14-19-5-3-2-4-6-19)28(39)35(16-21-9-12-23(30)24(31)13-21)17-26(36)37(34)29(40)33-15-20-7-10-22(32)11-8-20/h2-13,25-26H,14-18H2,1H3,(H,33,40)/t25-,26-/m0/s1
InChIKeyKRRWLUVLFKCNDM-UIOOFZCWSA-N
XLogP4.31
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-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)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58887863) is (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is KRRWLUVLFKCNDM-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O3/c1-34-18-27(38)36-25(14-19-5-3-2-4-6-19)28(39)35(16-21-9-12-23(30)24(31)13-21)17-26(36)37(34)29(40)33-15-20-7-10-22(32)11-8-20/h2-13,25-26H,14-18H2,1H3,(H,33,40)/t25-,26-/m0/s1.
What are the key properties of (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 584.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6-benzyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58887863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).