N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C11H9FN4O2 — CID 166058889

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\[C@H]1Cc2ccc(F)cc21)c1cnon1
InChIInChI=1S/C11H9FN4O2/c12-7-2-1-6-3-9(8(6)4-7)14-11(15-17)10-5-13-18-16-10/h1-2,4-5,9,17H,3H2,(H,14,15)/t9-/m0/s1
InChIKeyIFLUPGYYOATQGD-VIFPVBQESA-N
MW248.22 g/mol
LogP1.23
Rot. Bonds2

About N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166058889) has the molecular formula C11H9FN4O2 and a molecular weight of 248.22 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID166058889
Molecular FormulaC11H9FN4O2
Molecular Weight248.22 g/mol
Exact Mass248.07
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESON/C(=N\[C@H]1Cc2ccc(F)cc21)c1cnon1
InChIInChI=1S/C11H9FN4O2/c12-7-2-1-6-3-9(8(6)4-7)14-11(15-17)10-5-13-18-16-10/h1-2,4-5,9,17H,3H2,(H,14,15)/t9-/m0/s1
InChIKeyIFLUPGYYOATQGD-VIFPVBQESA-N
XLogP1.23
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-amino-N'-[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297260
4-amino-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297358
4-amino-N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297442
4-amino-N'-[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297497
4-amino-N'-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 155511297
4-amino-N'-(3,4-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 155555719
US10988487, Example 1
CID 137297328
4-amino-N'-(8,8-difluoro-7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137297270
US10988487, Example 11
CID 137297289
US10988487, Example 26
CID 137297441
N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 123220878
[(Z)-[[(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-methylamino]-(1,2,5-oxadiazol-3-yl)methylidene]amino] formate
CID 134313719

Frequently Asked Questions

What is the IUPAC name of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 166058889) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\[C@H]1Cc2ccc(F)cc21)c1cnon1.
What is the InChIKey of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is IFLUPGYYOATQGD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9FN4O2/c12-7-2-1-6-3-9(8(6)4-7)14-11(15-17)10-5-13-18-16-10/h1-2,4-5,9,17H,3H2,(H,14,15)/t9-/m0/s1.
What are the key properties of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 248.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166058889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).