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

C28H36FN5O3S — CID 58888943

IUPAC(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC(C)C[C@H]1C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H36FN5O3S/c1-20(2)15-24-27(36)32(13-14-38-19-22-7-5-4-6-8-22)17-25-33(24)26(35)18-31(3)34(25)28(37)30-16-21-9-11-23(29)12-10-21/h4-12,20,24-25H,13-19H2,1-3H3,(H,30,37)/t24-,25-/m0/s1
InChIKeyHRMHFRYVVNAOBC-DQEYMECFSA-N
MW541.69 g/mol
LogP3.54
Rot. Bonds9

About (6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-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-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888943) has the molecular formula C28H36FN5O3S and a molecular weight of 541.69 g/mol. Its IUPAC name is (6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-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-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58888943
Molecular FormulaC28H36FN5O3S
Molecular Weight541.69 g/mol
Exact Mass541.25
IUPAC Name(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC(C)C[C@H]1C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H36FN5O3S/c1-20(2)15-24-27(36)32(13-14-38-19-22-7-5-4-6-8-22)17-25-33(24)26(35)18-31(3)34(25)28(37)30-16-21-9-11-23(29)12-10-21/h4-12,20,24-25H,13-19H2,1-3H3,(H,30,37)/t24-,25-/m0/s1
InChIKeyHRMHFRYVVNAOBC-DQEYMECFSA-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'}

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Related Compounds

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(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462065
(6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11504279
4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-N-(2-phenylethyl)-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11698744
(6S,9aS)-N-benzyl-2-methyl-4,7-dioxo-6-propan-2-yl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11699241
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 57760863
(6S,9aS)-2,8-bis[(3-fluorophenyl)methyl]-N-hexyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 57760879
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-pentan-3-yl-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 57760900
(6S,9aS)-6-(3-amino-3-oxopropyl)-N,8-dibenzyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 57760904
(6S,9aS)-6-benzyl-N-butyl-8-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 57760913
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-6-(2-methylsulfonylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 57761004
(6S,9aS)-8-(3,3-diphenylpropyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 57761005

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-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-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888943) is (6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CC(C)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)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is HRMHFRYVVNAOBC-DQEYMECFSA-N. The full InChI is InChI=1S/C28H36FN5O3S/c1-20(2)15-24-27(36)32(13-14-38-19-22-7-5-4-6-8-22)17-25-33(24)26(35)18-31(3)34(25)28(37)30-16-21-9-11-23(29)12-10-21/h4-12,20,24-25H,13-19H2,1-3H3,(H,30,37)/t24-,25-/m0/s1.
What are the key properties of (6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-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-methylpropyl)-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)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).