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

C13H12FN5O4 — CID 137287879

IUPAC2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide
SMILESNC(=O)COc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C13H12FN5O4/c14-7-2-1-6-3-9(8(6)4-7)16-12(17-21)11-13(19-23-18-11)22-5-10(15)20/h1-2,4,9,21H,3,5H2,(H2,15,20)(H,16,17)/t9-/m0/s1
InChIKeyVFYCUYXJKLWEKU-VIFPVBQESA-N
MW321.27 g/mol
LogP0.10
Rot. Bonds5

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

2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide (PubChem CID 137287879) has the molecular formula C13H12FN5O4 and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide
PubChem CID137287879
Molecular FormulaC13H12FN5O4
Molecular Weight321.27 g/mol
Exact Mass321.09
IUPAC Name2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide
SMILESNC(=O)COc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C13H12FN5O4/c14-7-2-1-6-3-9(8(6)4-7)16-12(17-21)11-13(19-23-18-11)22-5-10(15)20/h1-2,4,9,21H,3,5H2,(H2,15,20)(H,16,17)/t9-/m0/s1
InChIKeyVFYCUYXJKLWEKU-VIFPVBQESA-N
XLogP0.10
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide?
The IUPAC name of 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide (CID 137287879) is 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide.
What is the SMILES notation for 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide?
The canonical SMILES for 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide is NC(=O)COc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO.
What is the InChIKey of 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide?
The InChIKey is VFYCUYXJKLWEKU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12FN5O4/c14-7-2-1-6-3-9(8(6)4-7)16-12(17-21)11-13(19-23-18-11)22-5-10(15)20/h1-2,4,9,21H,3,5H2,(H2,15,20)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide?
2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide has a molecular weight of 321.27 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]acetamide is sourced from PubChem (CID 137287879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).