[(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate

C24H27F2N5O4 — CID 89229266

IUPAC[(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate
SMILESCN1CC(=O)N2[C@@H](COC=O)CN(Cc3ccc(F)cc3F)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C24H27F2N5O4/c1-28-14-23(33)30-20(15-35-16-32)12-29(11-18-7-8-19(25)9-21(18)26)13-22(30)31(28)24(34)27-10-17-5-3-2-4-6-17/h2-9,16,20,22H,10-15H2,1H3,(H,27,34)/t20-,22+/m1/s1
InChIKeyAIEWQCBDORHYAD-IRLDBZIGSA-N
MW487.51 g/mol
LogP1.55
Rot. Bonds7

About [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate

[(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate (PubChem CID 89229266) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate.

Molecular Properties

Compound Name[(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate
PubChem CID89229266
Molecular FormulaC24H27F2N5O4
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC Name[(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate
SMILESCN1CC(=O)N2[C@@H](COC=O)CN(Cc3ccc(F)cc3F)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C24H27F2N5O4/c1-28-14-23(33)30-20(15-35-16-32)12-29(11-18-7-8-19(25)9-21(18)26)13-22(30)31(28)24(34)27-10-17-5-3-2-4-6-17/h2-9,16,20,22H,10-15H2,1H3,(H,27,34)/t20-,22+/m1/s1
InChIKeyAIEWQCBDORHYAD-IRLDBZIGSA-N
XLogP1.55
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)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 58888386
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-(fluoromethyl)-6-[(4-hydroxyphenyl)methyl]-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71222313
(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-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 58887845
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)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-6-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888407
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
butane;8-[(2,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145171
(6S)-N-benzyl-8-[[2-(dimethylamino)-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 71095830
(6S,9aR)-N-benzyl-8-[[4-fluoro-2-(trifluoromethyl)phenyl]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 11614126
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 143145783
(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
(6S,9aS)-N-benzyl-6-(2,2-diaminoethyl)-8-[(2,4-difluorophenyl)methyl]-2-(iodomethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89386819

Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate?
The IUPAC name of [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate (CID 89229266) is [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate.
What is the SMILES notation for [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate?
The canonical SMILES for [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate is CN1CC(=O)N2[C@@H](COC=O)CN(Cc3ccc(F)cc3F)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate?
The InChIKey is AIEWQCBDORHYAD-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-28-14-23(33)30-20(15-35-16-32)12-29(11-18-7-8-19(25)9-21(18)26)13-22(30)31(28)24(34)27-10-17-5-3-2-4-6-17/h2-9,16,20,22H,10-15H2,1H3,(H,27,34)/t20-,22+/m1/s1.
What are the key properties of [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate?
[(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate has a molecular weight of 487.51 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-1-(benzylcarbamoyl)-8-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazin-6-yl]methyl formate is sourced from PubChem (CID 89229266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).