(6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene

C31H35FN4O3 — CID 142956035

About (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene

(6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene (PubChem CID 142956035) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene.

Molecular Properties

• Compound Name: (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene
• PubChem CID: 142956035
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene
• SMILES: CC(=O)N1C2CN(CCc3ccccc3)C(=O)[C@H](c3ccccc3)N2C(=O)CN1C.CCc1ccc(F)cc1
• InChI: InChI=1S/C23H26N4O3.C8H9F/c1-17(28)27-20-15-25(14-13-18-9-5-3-6-10-18)23(30)22(19-11-7-4-8-12-19)26(20)21(29)16-24(27)2;1-2-7-3-5-8(9)6-4-7/h3-12,20,22H,13-16H2,1-2H3;3-6H,2H2,1H3/t20?,22-;/m0./s1
• InChIKey: WACJJAFIRUUHHO-LCOAMIHASA-N
• XLogP: 4.06
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene?

The IUPAC name of (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene (CID 142956035) is (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene.

What is the SMILES notation for (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene?

The canonical SMILES for (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene is CC(=O)N1C2CN(CCc3ccccc3)C(=O)[C@H](c3ccccc3)N2C(=O)CN1C.CCc1ccc(F)cc1.

What is the InChIKey of (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene?

The InChIKey is WACJJAFIRUUHHO-LCOAMIHASA-N. The full InChI is InChI=1S/C23H26N4O3.C8H9F/c1-17(28)27-20-15-25(14-13-18-9-5-3-6-10-18)23(30)22(19-11-7-4-8-12-19)26(20)21(29)16-24(27)2;1-2-7-3-5-8(9)6-4-7/h3-12,20,22H,13-16H2,1-2H3;3-6H,2H2,1H3/t20?,22-;/m0./s1.

What are the key properties of (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene?

(6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene has a molecular weight of 530.64 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-acetyl-2-methyl-6-phenyl-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione;1-ethyl-4-fluorobenzene is sourced from PubChem (CID 142956035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).