(6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-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 58887784

IUPAC(6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H36FN5O3S/c1-3-4-10-24-27(36)32(15-16-38-20-22-8-6-5-7-9-22)18-25-33(24)26(35)19-31(2)34(25)28(37)30-17-21-11-13-23(29)14-12-21/h5-9,11-14,24-25H,3-4,10,15-20H2,1-2H3,(H,30,37)/t24-,25-/m0/s1
InChIKeyYJACMQZKXDIXJT-DQEYMECFSA-N
MW541.69 g/mol
LogP3.69
Rot. Bonds10

About (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-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-butyl-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 58887784) has the molecular formula C28H36FN5O3S and a molecular weight of 541.69 g/mol. Its IUPAC name is (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-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-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58887784
Molecular FormulaC28H36FN5O3S
Molecular Weight541.69 g/mol
Exact Mass541.25
IUPAC Name(6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H36FN5O3S/c1-3-4-10-24-27(36)32(15-16-38-20-22-8-6-5-7-9-22)18-25-33(24)26(35)19-31(2)34(25)28(37)30-17-21-11-13-23(29)14-12-21/h5-9,11-14,24-25H,3-4,10,15-20H2,1-2H3,(H,30,37)/t24-,25-/m0/s1
InChIKeyYJACMQZKXDIXJT-DQEYMECFSA-N
XLogP3.69
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-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-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58887784) is (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-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-butyl-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-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCC[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-butyl-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 YJACMQZKXDIXJT-DQEYMECFSA-N. The full InChI is InChI=1S/C28H36FN5O3S/c1-3-4-10-24-27(36)32(15-16-38-20-22-8-6-5-7-9-22)18-25-33(24)26(35)19-31(2)34(25)28(37)30-17-21-11-13-23(29)14-12-21/h5-9,11-14,24-25H,3-4,10,15-20H2,1-2H3,(H,30,37)/t24-,25-/m0/s1.
What are the key properties of (6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-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-butyl-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 3.69, 10 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-butyl-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 58887784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).