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

C28H36FN5O3S — CID 58889949

IUPAC(6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H36FN5O3S/c1-4-20(2)26-27(36)32(14-15-38-19-22-8-6-5-7-9-22)17-24-33(26)25(35)18-31(3)34(24)28(37)30-16-21-10-12-23(29)13-11-21/h5-13,20,24,26H,4,14-19H2,1-3H3,(H,30,37)/t20?,24-,26-/m0/s1
InChIKeyCDOCTMXLCBVLEM-IRUPSPKMSA-N
MW541.69 g/mol
LogP3.54
Rot. Bonds9

About (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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 58889949) has the molecular formula C28H36FN5O3S and a molecular weight of 541.69 g/mol. Its IUPAC name is (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58889949
Molecular FormulaC28H36FN5O3S
Molecular Weight541.69 g/mol
Exact Mass541.25
IUPAC Name(6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H36FN5O3S/c1-4-20(2)26-27(36)32(14-15-38-19-22-8-6-5-7-9-22)17-24-33(26)25(35)18-31(3)34(24)28(37)30-16-21-10-12-23(29)13-11-21/h5-13,20,24,26H,4,14-19H2,1-3H3,(H,30,37)/t20?,24-,26-/m0/s1
InChIKeyCDOCTMXLCBVLEM-IRUPSPKMSA-N
XLogP3.54
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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

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)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889949) is (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCC(C)[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)-6-butan-2-yl-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 CDOCTMXLCBVLEM-IRUPSPKMSA-N. The full InChI is InChI=1S/C28H36FN5O3S/c1-4-20(2)26-27(36)32(14-15-38-19-22-8-6-5-7-9-22)17-24-33(26)25(35)18-31(3)34(24)28(37)30-16-21-10-12-23(29)13-11-21/h5-13,20,24,26H,4,14-19H2,1-3H3,(H,30,37)/t20?,24-,26-/m0/s1.
What are the key properties of (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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 541.69 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-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 58889949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).