(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C33H40FN5O3S — CID 89355325

IUPAC(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=C(/C=C\C=C/C)C(CN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O)c1ccccc1
InChIInChI=1S/C33H40FN5O3S/c1-5-6-8-11-24(2)28(26-12-9-7-10-13-26)21-37-22-30-38(29(32(37)41)18-19-43-4)31(40)23-36(3)39(30)33(42)35-20-25-14-16-27(34)17-15-25/h5-17,28-30H,2,18-23H2,1,3-4H3,(H,35,42)/b6-5-,11-8-/t28?,29-,30-/m0/s1
InChIKeyHEQOFCGWRPMZMA-RLAXILIGSA-N
MW605.78 g/mol
LogP4.79
Rot. Bonds11

About (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 89355325) has the molecular formula C33H40FN5O3S and a molecular weight of 605.78 g/mol. Its IUPAC name is (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID89355325
Molecular FormulaC33H40FN5O3S
Molecular Weight605.78 g/mol
Exact Mass605.28
IUPAC Name(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=C(/C=C\C=C/C)C(CN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O)c1ccccc1
InChIInChI=1S/C33H40FN5O3S/c1-5-6-8-11-24(2)28(26-12-9-7-10-13-26)21-37-22-30-38(29(32(37)41)18-19-43-4)31(40)23-36(3)39(30)33(42)35-20-25-14-16-27(34)17-15-25/h5-17,28-30H,2,18-23H2,1,3-4H3,(H,35,42)/b6-5-,11-8-/t28?,29-,30-/m0/s1
InChIKeyHEQOFCGWRPMZMA-RLAXILIGSA-N
XLogP4.79
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89355190
(6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89355191
(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955931
(6S,9aS)-8-[(3E,4Z)-3-ethylidene-2-phenylhepta-4,6-dienyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 88584406
(6S,9aS)-8-(2,2-diphenylethyl)-N-[(4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888570
(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889803
(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)-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)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956287
(6S,9aS)-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889333
prop-2-enyl N-[3-[(6S)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(2-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 143145747
(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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 89355325) is (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-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)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C(/C=C\C=C/C)C(CN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O)c1ccccc1.
What is the InChIKey of (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is HEQOFCGWRPMZMA-RLAXILIGSA-N. The full InChI is InChI=1S/C33H40FN5O3S/c1-5-6-8-11-24(2)28(26-12-9-7-10-13-26)21-37-22-30-38(29(32(37)41)18-19-43-4)31(40)23-36(3)39(30)33(42)35-20-25-14-16-27(34)17-15-25/h5-17,28-30H,2,18-23H2,1,3-4H3,(H,35,42)/b6-5-,11-8-/t28?,29-,30-/m0/s1.
What are the key properties of (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 605.78 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 89355325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).