(6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C26H31ClFN5O3 — CID 58888228

IUPAC(6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C26H31ClFN5O3/c1-3-4-9-22-25(35)31(15-19-7-5-6-8-21(19)27)16-23-32(22)24(34)17-30(2)33(23)26(36)29-14-18-10-12-20(28)13-11-18/h5-8,10-13,22-23H,3-4,9,14-17H2,1-2H3,(H,29,36)/t22-,23-/m0/s1
InChIKeyOBRGDHZARRDHRP-GOTSBHOMSA-N
MW516.02 g/mol
LogP3.61
Rot. Bonds7

About (6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888228) has the molecular formula C26H31ClFN5O3 and a molecular weight of 516.02 g/mol. Its IUPAC name is (6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)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)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID58888228
Molecular FormulaC26H31ClFN5O3
Molecular Weight516.02 g/mol
Exact Mass515.21
IUPAC Name(6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C26H31ClFN5O3/c1-3-4-9-22-25(35)31(15-19-7-5-6-8-21(19)27)16-23-32(22)24(34)17-30(2)33(23)26(36)29-14-18-10-12-20(28)13-11-18/h5-8,10-13,22-23H,3-4,9,14-17H2,1-2H3,(H,29,36)/t22-,23-/m0/s1
InChIKeyOBRGDHZARRDHRP-GOTSBHOMSA-N
XLogP3.61
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)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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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)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)-6-butyl-8-[(2-chlorophenyl)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 58888228) is (6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)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)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)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)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCC[C@H]1C(=O)N(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is OBRGDHZARRDHRP-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H31ClFN5O3/c1-3-4-9-22-25(35)31(15-19-7-5-6-8-21(19)27)16-23-32(22)24(34)17-30(2)33(23)26(36)29-14-18-10-12-20(28)13-11-18/h5-8,10-13,22-23H,3-4,9,14-17H2,1-2H3,(H,29,36)/t22-,23-/m0/s1.
What are the key properties of (6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)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 516.02 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6-butyl-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)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 58888228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).