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

C16H18FN5O5 — CID 142441943

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]oxy]-N-(2-hydroxyethyl)propanamide

2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-(2-hydroxyethyl)propanamide (PubChem CID 142441943) has the molecular formula C16H18FN5O5 and a molecular weight of 379.35 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]oxy]-N-(2-hydroxyethyl)propanamide.

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]oxy]-N-(2-hydroxyethyl)propanamide
• PubChem CID: 142441943
• Molecular Formula: C16H18FN5O5
• Molecular Weight: 379.35 g/mol
• Exact Mass: 379.13
• 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]oxy]-N-(2-hydroxyethyl)propanamide
• SMILES: CC(Oc1nonc1/C(=N/C1Cc2ccc(F)cc21)NO)C(=O)NCCO
• InChI: InChI=1S/C16H18FN5O5/c1-8(15(24)18-4-5-23)26-16-13(21-27-22-16)14(20-25)19-12-6-9-2-3-10(17)7-11(9)12/h2-3,7-8,12,23,25H,4-6H2,1H3,(H,18,24)(H,19,20)
• InChIKey: GRCBPJPVMFHEQH-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 142.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.35
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]oxy]-N-(2-hydroxyethyl)propanamide?

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]oxy]-N-(2-hydroxyethyl)propanamide (CID 142441943) 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]oxy]-N-(2-hydroxyethyl)propanamide.

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]oxy]-N-(2-hydroxyethyl)propanamide?

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]oxy]-N-(2-hydroxyethyl)propanamide is CC(Oc1nonc1/C(=N/C1Cc2ccc(F)cc21)NO)C(=O)NCCO.

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]oxy]-N-(2-hydroxyethyl)propanamide?

The InChIKey is GRCBPJPVMFHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O5/c1-8(15(24)18-4-5-23)26-16-13(21-27-22-16)14(20-25)19-12-6-9-2-3-10(17)7-11(9)12/h2-3,7-8,12,23,25H,4-6H2,1H3,(H,18,24)(H,19,20).

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]oxy]-N-(2-hydroxyethyl)propanamide?

2-[[4-[N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]-N-(2-hydroxyethyl)propanamide has a molecular weight of 379.35 g/mol, XLogP of 0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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]oxy]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 142441943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).