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

C25H30FN5O3S — CID 58888498

IUPAC(6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCSCC[C@H]1C(=O)N(Cc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H30FN5O3S/c1-28-17-23(32)30-21(12-13-35-2)24(33)29(15-19-6-4-3-5-7-19)16-22(30)31(28)25(34)27-14-18-8-10-20(26)11-9-18/h3-11,21-22H,12-17H2,1-2H3,(H,27,34)/t21-,22-/m0/s1
InChIKeyKCCSRLSFWXUYMN-VXKWHMMOSA-N
MW499.61 g/mol
LogP2.52
Rot. Bonds7

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

(6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888498) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is (6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58888498
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC Name(6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCSCC[C@H]1C(=O)N(Cc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H30FN5O3S/c1-28-17-23(32)30-21(12-13-35-2)24(33)29(15-19-6-4-3-5-7-19)16-22(30)31(28)25(34)27-14-18-8-10-20(26)11-9-18/h3-11,21-22H,12-17H2,1-2H3,(H,27,34)/t21-,22-/m0/s1
InChIKeyKCCSRLSFWXUYMN-VXKWHMMOSA-N
XLogP2.52
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-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)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888498) is (6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-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)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CSCC[C@H]1C(=O)N(Cc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is KCCSRLSFWXUYMN-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-28-17-23(32)30-21(12-13-35-2)24(33)29(15-19-6-4-3-5-7-19)16-22(30)31(28)25(34)27-14-18-8-10-20(26)11-9-18/h3-11,21-22H,12-17H2,1-2H3,(H,27,34)/t21-,22-/m0/s1.
What are the key properties of (6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).