(6S,9aS)-8-(2-benzylsulfanylethyl)-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

C27H34FN5O3S2 — CID 58888005

IUPAC(6S,9aS)-8-(2-benzylsulfanylethyl)-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(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H34FN5O3S2/c1-30-18-25(34)32-23(12-14-37-2)26(35)31(13-15-38-19-21-6-4-3-5-7-21)17-24(32)33(30)27(36)29-16-20-8-10-22(28)11-9-20/h3-11,23-24H,12-19H2,1-2H3,(H,29,36)/t23-,24-/m0/s1
InChIKeyZXHVZAJZKDNAGK-ZEQRLZLVSA-N
MW559.73 g/mol
LogP3.25
Rot. Bonds10

About (6S,9aS)-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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 58888005) has the molecular formula C27H34FN5O3S2 and a molecular weight of 559.73 g/mol. Its IUPAC name is (6S,9aS)-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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 CID58888005
Molecular FormulaC27H34FN5O3S2
Molecular Weight559.73 g/mol
Exact Mass559.21
IUPAC Name(6S,9aS)-8-(2-benzylsulfanylethyl)-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(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H34FN5O3S2/c1-30-18-25(34)32-23(12-14-37-2)26(35)31(13-15-38-19-21-6-4-3-5-7-21)17-24(32)33(30)27(36)29-16-20-8-10-22(28)11-9-20/h3-11,23-24H,12-19H2,1-2H3,(H,29,36)/t23-,24-/m0/s1
InChIKeyZXHVZAJZKDNAGK-ZEQRLZLVSA-N
XLogP3.25
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6S,9aS)-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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 58888005) is (6S,9aS)-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6S,9aS)-8-(2-benzylsulfanylethyl)-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 ZXHVZAJZKDNAGK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H34FN5O3S2/c1-30-18-25(34)32-23(12-14-37-2)26(35)31(13-15-38-19-21-6-4-3-5-7-21)17-24(32)33(30)27(36)29-16-20-8-10-22(28)11-9-20/h3-11,23-24H,12-19H2,1-2H3,(H,29,36)/t23-,24-/m0/s1.
What are the key properties of (6S,9aS)-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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 559.73 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-(2-benzylsulfanylethyl)-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 58888005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).