2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

C23H27F3N4O6 — CID 155830656

About 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155830656) has the molecular formula C23H27F3N4O6 and a molecular weight of 512.49 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 155830656
• Molecular Formula: C23H27F3N4O6
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN2CCC3(C2)Cn2c(nn(CC4CC4)c(=O)c2=O)CO3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N4O4.C2HF3O2/c1-28-17-4-2-3-16(9-17)10-23-8-7-21(13-23)14-24-18(12-29-21)22-25(11-15-5-6-15)20(27)19(24)26;3-2(4,5)1(6)7/h2-4,9,15H,5-8,10-14H2,1H3;(H,6,7)
• InChIKey: JJLODEGLKZLHIY-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 115.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155830656) is 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is COc1cccc(CN2CCC3(C2)Cn2c(nn(CC4CC4)c(=O)c2=O)CO3)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is JJLODEGLKZLHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4.C2HF3O2/c1-28-17-4-2-3-16(9-17)10-23-8-7-21(13-23)14-24-18(12-29-21)22-25(11-15-5-6-15)20(27)19(24)26;3-2(4,5)1(6)7/h2-4,9,15H,5-8,10-14H2,1H3;(H,6,7).

What are the key properties of 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid?

2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 512.49 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-1'-[(3-methoxyphenyl)methyl]spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).