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

C27H30FN5O3S — CID 58887772

IUPAC(6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](CCSC)C(=O)N(Cc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C27H30FN5O3S/c1-3-14-31-19-25(34)32-23(13-15-37-2)26(35)30(17-21-9-11-22(28)12-10-21)18-24(32)33(31)27(36)29-16-20-7-5-4-6-8-20/h1,4-12,23-24H,13-19H2,2H3,(H,29,36)/t23-,24-/m0/s1
InChIKeyJISMXEUNNDSJTA-ZEQRLZLVSA-N
MW523.63 g/mol
LogP2.52
Rot. Bonds8

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

(6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58887772) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58887772
Molecular FormulaC27H30FN5O3S
Molecular Weight523.63 g/mol
Exact Mass523.21
IUPAC Name(6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCN1CC(=O)N2[C@@H](CCSC)C(=O)N(Cc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C27H30FN5O3S/c1-3-14-31-19-25(34)32-23(13-15-37-2)26(35)30(17-21-9-11-22(28)12-10-21)18-24(32)33(31)27(36)29-16-20-7-5-4-6-8-20/h1,4-12,23-24H,13-19H2,2H3,(H,29,36)/t23-,24-/m0/s1
InChIKeyJISMXEUNNDSJTA-ZEQRLZLVSA-N
XLogP2.52
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(6S,9aS)-N-benzyl-6-methyl-4,7-dioxo-8-(2-phenylethyl)-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 163646454
(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
(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
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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)-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
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(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-6-propan-2-yl-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
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6-(2-amino-2-oxoethyl)-N-benzyl-8-(2-benzylsulfanylethyl)-2-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
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(6S,9aS)-N-benzyl-6-ethyl-2-[(4-fluorophenyl)methyl]-4,7-dioxo-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 57830923

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58887772) is (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2[C@@H](CCSC)C(=O)N(Cc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is JISMXEUNNDSJTA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-3-14-31-19-25(34)32-23(13-15-37-2)26(35)30(17-21-9-11-22(28)12-10-21)18-24(32)33(31)27(36)29-16-20-7-5-4-6-8-20/h1,4-12,23-24H,13-19H2,2H3,(H,29,36)/t23-,24-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-8-[(4-fluorophenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58887772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).