2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide

C13H13FN6O3 — CID 137296293

About 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide

2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide (PubChem CID 137296293) has the molecular formula C13H13FN6O3 and a molecular weight of 320.28 g/mol. Its IUPAC name is 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide
• PubChem CID: 137296293
• Molecular Formula: C13H13FN6O3
• Molecular Weight: 320.28 g/mol
• Exact Mass: 320.10
• IUPAC Name: 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide
• SMILES: NC(=O)CNc1nonc1/C(=N/C1Cc2ccc(F)cc21)NO
• InChI: InChI=1S/C13H13FN6O3/c14-7-2-1-6-3-9(8(6)4-7)17-13(18-22)11-12(20-23-19-11)16-5-10(15)21/h1-2,4,9,22H,3,5H2,(H2,15,21)(H,16,20)(H,17,18)
• InChIKey: QJYGLXHNUKZVOQ-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 138.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.28
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide?

The IUPAC name of 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide (CID 137296293) is 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide.

What is the SMILES notation for 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide?

The canonical SMILES for 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide is NC(=O)CNc1nonc1/C(=N/C1Cc2ccc(F)cc21)NO.

What is the InChIKey of 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide?

The InChIKey is QJYGLXHNUKZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O3/c14-7-2-1-6-3-9(8(6)4-7)17-13(18-22)11-12(20-23-19-11)16-5-10(15)21/h1-2,4,9,22H,3,5H2,(H2,15,21)(H,16,20)(H,17,18).

What are the key properties of 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide?

2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide has a molecular weight of 320.28 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]acetamide is sourced from PubChem (CID 137296293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).