(6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C28H34FN5O3S — CID 70892160

IUPAC(6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC(C)/C=C1\C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H34FN5O3S/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/h4-12,15,20,25H,13-14,16-19H2,1-3H3,(H,30,37)/b24-15+/t25-/m0/s1
InChIKeyGMUSNCCVWPDGHX-VVIXHQMUSA-N
MW539.68 g/mol
LogP3.67
Rot. Bonds8

About (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70892160) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID70892160
Molecular FormulaC28H34FN5O3S
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name(6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCC(C)/C=C1\C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H34FN5O3S/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/h4-12,15,20,25H,13-14,16-19H2,1-3H3,(H,30,37)/b24-15+/t25-/m0/s1
InChIKeyGMUSNCCVWPDGHX-VVIXHQMUSA-N
XLogP3.67
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6S,9aS)-8-(2-benzylsulfanylethyl)-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 58888561
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888405
(6S)-N,8-bis[(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 143145404
2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888638
3-[(9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 142956385
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888635
(6S,9aS)-6-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888100
(6S,9aS)-6-benzyl-8-(3,3-diphenylpropyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888446
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888401
(6S,9aS)-8-[(2-chlorophenyl)methyl]-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 58889250
(9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145439
(6S,9aS)-6-benzyl-8-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 58887962

Frequently Asked Questions

What is the IUPAC name of (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70892160) is (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CC(C)/C=C1\C(=O)N(CCSCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is GMUSNCCVWPDGHX-VVIXHQMUSA-N. The full InChI is InChI=1S/C28H34FN5O3S/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/h4-12,15,20,25H,13-14,16-19H2,1-3H3,(H,30,37)/b24-15+/t25-/m0/s1.
What are the key properties of (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropylidene)-4,7-dioxo-9,9a-dihydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70892160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).