(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

C31H34F2N6O3 — CID 58888407

IUPAC(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
SMILESCN(C)c1ccc(C[C@H]2C(=O)N(Cc3ccc(F)cc3F)C[C@H]3N2C(=O)CN(C)N3C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C31H34F2N6O3/c1-35(2)25-13-9-21(10-14-25)15-27-30(41)37(18-23-11-12-24(32)16-26(23)33)19-28-38(27)29(40)20-36(3)39(28)31(42)34-17-22-7-5-4-6-8-22/h4-14,16,27-28H,15,17-20H2,1-3H3,(H,34,42)/t27-,28-/m0/s1
InChIKeyLYVIBOAIXOSMIG-NSOVKSMOSA-N
MW576.65 g/mol
LogP3.21
Rot. Bonds7

About (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

(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 (PubChem CID 58888407) has the molecular formula C31H34F2N6O3 and a molecular weight of 576.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58888407
Molecular FormulaC31H34F2N6O3
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC Name(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
SMILESCN(C)c1ccc(C[C@H]2C(=O)N(Cc3ccc(F)cc3F)C[C@H]3N2C(=O)CN(C)N3C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C31H34F2N6O3/c1-35(2)25-13-9-21(10-14-25)15-27-30(41)37(18-23-11-12-24(32)16-26(23)33)19-28-38(27)29(40)20-36(3)39(28)31(42)34-17-22-7-5-4-6-8-22/h4-14,16,27-28H,15,17-20H2,1-3H3,(H,34,42)/t27-,28-/m0/s1
InChIKeyLYVIBOAIXOSMIG-NSOVKSMOSA-N
XLogP3.21
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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-[(4-fluoronaphthalen-1-yl)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 58889500
(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
(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)-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)-N-[(4-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887699
(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
(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,9aR)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[2-[methyl(propan-2-yl)amino]phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11563297
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc(C[C@H]2C(=O)N(Cc3ccc(F)cc3F)C[C@H]3N2C(=O)CN(C)N3C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is LYVIBOAIXOSMIG-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H34F2N6O3/c1-35(2)25-13-9-21(10-14-25)15-27-30(41)37(18-23-11-12-24(32)16-26(23)33)19-28-38(27)29(40)20-36(3)39(28)31(42)34-17-22-7-5-4-6-8-22/h4-14,16,27-28H,15,17-20H2,1-3H3,(H,34,42)/t27-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.65 g/mol, XLogP of 3.21, 7 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-[(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 is sourced from PubChem (CID 58888407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).