8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one

C30H32N8O2 — CID 58529928

About 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one

8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one (PubChem CID 58529928) has the molecular formula C30H32N8O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one.

Molecular Properties

• Compound Name: 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
• PubChem CID: 58529928
• Molecular Formula: C30H32N8O2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.26
• IUPAC Name: 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
• SMILES: Nc1ncnn2c(CCCN3CCN4C(=O)COCC4C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
• InChI: InChI=1S/C30H32N8O2/c31-30-29-26(22-8-9-23-16-36(34-27(23)13-22)15-21-5-2-1-3-6-21)14-24(38(29)33-20-32-30)7-4-10-35-11-12-37-25(17-35)18-40-19-28(37)39/h1-3,5-6,8-9,13-14,16,20,25H,4,7,10-12,15,17-19H2,(H2,31,32,33)
• InChIKey: MRVFXUXSYQLFOV-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 106.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?

The IUPAC name of 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one (CID 58529928) is 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one.

What is the SMILES notation for 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?

The canonical SMILES for 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one is Nc1ncnn2c(CCCN3CCN4C(=O)COCC4C3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.

What is the InChIKey of 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?

The InChIKey is MRVFXUXSYQLFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2/c31-30-29-26(22-8-9-23-16-36(34-27(23)13-22)15-21-5-2-1-3-6-21)14-24(38(29)33-20-32-30)7-4-10-35-11-12-37-25(17-35)18-40-19-28(37)39/h1-3,5-6,8-9,13-14,16,20,25H,4,7,10-12,15,17-19H2,(H2,31,32,33).

What are the key properties of 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?

8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one has a molecular weight of 536.64 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 58529928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).