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

C11H10FN5O2 — CID 137297358

IUPAC4-amino-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C11H10FN5O2/c12-6-2-1-5-3-8(7(5)4-6)14-11(15-18)9-10(13)17-19-16-9/h1-2,4,8,18H,3H2,(H2,13,17)(H,14,15)/t8-/m0/s1
InChIKeyZYPFVFRPQQRTIM-QMMMGPOBSA-N
MW263.23 g/mol
LogP0.81
Rot. Bonds2

About 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

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 (PubChem CID 137297358) has the molecular formula C11H10FN5O2 and a molecular weight of 263.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137297358
Molecular FormulaC11H10FN5O2
Molecular Weight263.23 g/mol
Exact Mass263.08
IUPAC Name4-amino-N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C11H10FN5O2/c12-6-2-1-5-3-8(7(5)4-6)14-11(15-18)9-10(13)17-19-16-9/h1-2,4,8,18H,3H2,(H2,13,17)(H,14,15)/t8-/m0/s1
InChIKeyZYPFVFRPQQRTIM-QMMMGPOBSA-N
XLogP0.81
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO.
What is the InChIKey of 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?
The InChIKey is ZYPFVFRPQQRTIM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10FN5O2/c12-6-2-1-5-3-8(7(5)4-6)14-11(15-18)9-10(13)17-19-16-9/h1-2,4,8,18H,3H2,(H2,13,17)(H,14,15)/t8-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 263.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137297358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).