prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

C31H39FN6O5 — CID 58888785

About prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (PubChem CID 58888785) has the molecular formula C31H39FN6O5 and a molecular weight of 594.69 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
• PubChem CID: 58888785
• Molecular Formula: C31H39FN6O5
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.30
• IUPAC Name: prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
• SMILES: C=CCOC(=O)NCCC[C@H]1C(=O)N(CCCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C31H39FN6O5/c1-3-19-43-31(42)33-17-7-12-26-29(40)36(18-8-11-23-9-5-4-6-10-23)21-27-37(26)28(39)22-35(2)38(27)30(41)34-20-24-13-15-25(32)16-14-24/h3-6,9-10,13-16,26-27H,1,7-8,11-12,17-22H2,2H3,(H,33,42)(H,34,41)/t26-,27-/m0/s1
• InChIKey: VXJKVAZSPSRIKF-SVBPBHIXSA-N
• XLogP: 2.89
• TPSA: 114.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (CID 58888785) is prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is C=CCOC(=O)NCCC[C@H]1C(=O)N(CCCc2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.

What is the InChIKey of prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

The InChIKey is VXJKVAZSPSRIKF-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H39FN6O5/c1-3-19-43-31(42)33-17-7-12-26-29(40)36(18-8-11-23-9-5-4-6-10-23)21-27-37(26)28(39)22-35(2)38(27)30(41)34-20-24-13-15-25(32)16-14-24/h3-6,9-10,13-16,26-27H,1,7-8,11-12,17-22H2,2H3,(H,33,42)(H,34,41)/t26-,27-/m0/s1.

What are the key properties of prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?

prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate has a molecular weight of 594.69 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is sourced from PubChem (CID 58888785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).