(6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C26H29F2N5O3 — CID 142955612

IUPAC(6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=C(C)[C@H]1C(=O)N(C(C)c2ccc(F)cc2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C26H29F2N5O3/c1-16(2)24-25(35)31(17(3)19-7-11-21(28)12-8-19)14-22-32(24)23(34)15-30(4)33(22)26(36)29-13-18-5-9-20(27)10-6-18/h5-12,17,22,24H,1,13-15H2,2-4H3,(H,29,36)/t17?,22?,24-/m0/s1
InChIKeyFGIWAVJTPNJNJT-HRCMYCDISA-N
MW497.55 g/mol
LogP3.04
Rot. Bonds5

About (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 142955612) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID142955612
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name(6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=C(C)[C@H]1C(=O)N(C(C)c2ccc(F)cc2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C26H29F2N5O3/c1-16(2)24-25(35)31(17(3)19-7-11-21(28)12-8-19)14-22-32(24)23(34)15-30(4)33(22)26(36)29-13-18-5-9-20(27)10-6-18/h5-12,17,22,24H,1,13-15H2,2-4H3,(H,29,36)/t17?,22?,24-/m0/s1
InChIKeyFGIWAVJTPNJNJT-HRCMYCDISA-N
XLogP3.04
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-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

(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888137
(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889367
(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889430
(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)-N-benzyl-2,6-dimethyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71222272
(6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888812
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889749
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889812
(6S,9aS)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1S)-1-phenylethyl]-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889238
(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
3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 143145777
3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889856

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 142955612) is (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C(C)[C@H]1C(=O)N(C(C)c2ccc(F)cc2)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is FGIWAVJTPNJNJT-HRCMYCDISA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-16(2)24-25(35)31(17(3)19-7-11-21(28)12-8-19)14-22-32(24)23(34)15-30(4)33(22)26(36)29-13-18-5-9-20(27)10-6-18/h5-12,17,22,24H,1,13-15H2,2-4H3,(H,29,36)/t17?,22?,24-/m0/s1.
What are the key properties of (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 142955612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).