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

C30H34FN5O3 — CID 58888401

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

(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888401) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58888401
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C30H34FN5O3/c1-20(2)15-26-29(38)34(17-23-9-6-8-22-7-4-5-10-25(22)23)18-27-35(26)28(37)19-33(3)36(27)30(39)32-16-21-11-13-24(31)14-12-21/h4-14,20,26-27H,15-19H2,1-3H3,(H,32,39)/t26-,27-/m0/s1
• InChIKey: PKEDLCUCKGQQME-SVBPBHIXSA-N
• XLogP: 3.96
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888401) is (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-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-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CC(C)C[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.

What is the InChIKey of (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is PKEDLCUCKGQQME-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-20(2)15-26-29(38)34(17-23-9-6-8-22-7-4-5-10-25(22)23)18-27-35(26)28(37)19-33(3)36(27)30(39)32-16-21-11-13-24(31)14-12-21/h4-14,20,26-27H,15-19H2,1-3H3,(H,32,39)/t26-,27-/m0/s1.

What are the key properties of (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).