2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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

C23H29F3N4O6 — CID 155827527

About 2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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 155827527) has the molecular formula C23H29F3N4O6 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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: 155827527
• Molecular Formula: C23H29F3N4O6
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.20
• IUPAC Name: 2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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: O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1CC1CCCCC1)COC1(CCN(Cc3ccco3)C1)C2
• InChI: InChI=1S/C21H28N4O4.C2HF3O2/c26-19-20(27)25(11-16-5-2-1-3-6-16)22-18-13-29-21(15-24(18)19)8-9-23(14-21)12-17-7-4-10-28-17;3-2(4,5)1(6)7/h4,7,10,16H,1-3,5-6,8-9,11-15H2;(H,6,7)
• InChIKey: KFOQNJMISLBXKB-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 119.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	2.39
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-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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 155827527) is 2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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 O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1CC1CCCCC1)COC1(CCN(Cc3ccco3)C1)C2.

What is the InChIKey of 2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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 KFOQNJMISLBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4.C2HF3O2/c26-19-20(27)25(11-16-5-2-1-3-6-16)22-18-13-29-21(15-24(18)19)8-9-23(14-21)12-17-7-4-10-28-17;3-2(4,5)1(6)7/h4,7,10,16H,1-3,5-6,8-9,11-15H2;(H,6,7).

What are the key properties of 2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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 514.50 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclohexylmethyl)-1'-(furan-2-ylmethyl)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 155827527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).