(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

C24H28F2IN7O3 — CID 89386819

IUPAC(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
SMILESNC(N)C[C@H]1C(=O)N(Cc2ccc(F)cc2F)C[C@H]2N1C(=O)CN(CI)N2C(=O)NCc1ccccc1
InChIInChI=1S/C24H28F2IN7O3/c25-17-7-6-16(18(26)8-17)11-31-12-21-33(19(23(31)36)9-20(28)29)22(35)13-32(14-27)34(21)24(37)30-10-15-4-2-1-3-5-15/h1-8,19-21H,9-14,28-29H2,(H,30,37)/t19-,21-/m0/s1
InChIKeyZPROBQOAAAEEKZ-FPOVZHCZSA-N
MW627.43 g/mol
LogP1.30
Rot. Bonds7

About (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

(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 (PubChem CID 89386819) has the molecular formula C24H28F2IN7O3 and a molecular weight of 627.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89386819
Molecular FormulaC24H28F2IN7O3
Molecular Weight627.43 g/mol
Exact Mass627.13
IUPAC Name(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
SMILESNC(N)C[C@H]1C(=O)N(Cc2ccc(F)cc2F)C[C@H]2N1C(=O)CN(CI)N2C(=O)NCc1ccccc1
InChIInChI=1S/C24H28F2IN7O3/c25-17-7-6-16(18(26)8-17)11-31-12-21-33(19(23(31)36)9-20(28)29)22(35)13-32(14-27)34(21)24(37)30-10-15-4-2-1-3-5-15/h1-8,19-21H,9-14,28-29H2,(H,30,37)/t19-,21-/m0/s1
InChIKeyZPROBQOAAAEEKZ-FPOVZHCZSA-N
XLogP1.30
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.43
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-6-propyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889072
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-4,7-dioxo-6-propan-2-yl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889330
(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
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-[(2,4-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]-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
(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
(6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640870
(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)-N-benzyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889893

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(N)C[C@H]1C(=O)N(Cc2ccc(F)cc2F)C[C@H]2N1C(=O)CN(CI)N2C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZPROBQOAAAEEKZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H28F2IN7O3/c25-17-7-6-16(18(26)8-17)11-31-12-21-33(19(23(31)36)9-20(28)29)22(35)13-32(14-27)34(21)24(37)30-10-15-4-2-1-3-5-15/h1-8,19-21H,9-14,28-29H2,(H,30,37)/t19-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.43 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89386819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).