2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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

C26H29F2N5O6 — CID 58888456

IUPAC2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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
SMILESCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(CCOCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C26H29F2N5O6/c1-30-15-23(34)32-21(12-24(35)36)25(37)31(10-11-39-16-18-4-8-20(28)9-5-18)14-22(32)33(30)26(38)29-13-17-2-6-19(27)7-3-17/h2-9,21-22H,10-16H2,1H3,(H,29,38)(H,35,36)/t21-,22-/m0/s1
InChIKeyVGRCHHOYQUYIBC-VXKWHMMOSA-N
MW545.54 g/mol
LogP1.39
Rot. Bonds9

About 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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

2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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 (PubChem CID 58888456) has the molecular formula C26H29F2N5O6 and a molecular weight of 545.54 g/mol. Its IUPAC name is 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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.

Molecular Properties

Compound Name2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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
PubChem CID58888456
Molecular FormulaC26H29F2N5O6
Molecular Weight545.54 g/mol
Exact Mass545.21
IUPAC Name2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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
SMILESCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(CCOCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C26H29F2N5O6/c1-30-15-23(34)32-21(12-24(35)36)25(37)31(10-11-39-16-18-4-8-20(28)9-5-18)14-22(32)33(30)26(38)29-13-17-2-6-19(27)7-3-17/h2-9,21-22H,10-16H2,1H3,(H,29,38)(H,35,36)/t21-,22-/m0/s1
InChIKeyVGRCHHOYQUYIBC-VXKWHMMOSA-N
XLogP1.39
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887907
3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889730
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
(6S)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70852106
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58889850
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888559
(6S,9aS)-N,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110
2-[(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-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 58888461
(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-butyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889094
2-[(6S,9aS)-8-[[3,4-bis(iodomethyl)phenyl]methyl]-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 89383253
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887905

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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?
The IUPAC name of 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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 58888456) is 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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.
What is the SMILES notation for 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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?
The canonical SMILES for 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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 is CN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(CCOCc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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?
The InChIKey is VGRCHHOYQUYIBC-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H29F2N5O6/c1-30-15-23(34)32-21(12-24(35)36)25(37)31(10-11-39-16-18-4-8-20(28)9-5-18)14-22(32)33(30)26(38)29-13-17-2-6-19(27)7-3-17/h2-9,21-22H,10-16H2,1H3,(H,29,38)(H,35,36)/t21-,22-/m0/s1.
What are the key properties of 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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?
2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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 has a molecular weight of 545.54 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-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 is sourced from PubChem (CID 58888456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).