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

C15H17FN6O5S — CID 137287883

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NC1CC(Oc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C15H17FN6O5S/c16-8-2-1-7-3-12(11(7)4-8)18-14(19-23)13-15(21-27-20-13)26-10-5-9(6-10)22-28(17,24)25/h1-2,4,9-10,12,22-23H,3,5-6H2,(H,18,19)(H2,17,24,25)/t9?,10?,12-/m0/s1
InChIKeyAZUQBBRLBLWVAO-CBINBANVSA-N
MW412.40 g/mol
LogP-0.07
Rot. Bonds6

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

N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137287883) has the molecular formula C15H17FN6O5S and a molecular weight of 412.40 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)cyclobutyl]oxy-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-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137287883
Molecular FormulaC15H17FN6O5S
Molecular Weight412.40 g/mol
Exact Mass412.10
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NC1CC(Oc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C15H17FN6O5S/c16-8-2-1-7-3-12(11(7)4-8)18-14(19-23)13-15(21-27-20-13)26-10-5-9(6-10)22-28(17,24)25/h1-2,4,9-10,12,22-23H,3,5-6H2,(H,18,19)(H2,17,24,25)/t9?,10?,12-/m0/s1
InChIKeyAZUQBBRLBLWVAO-CBINBANVSA-N
XLogP-0.07
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)cyclobutyl]oxy-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-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide (CID 137287883) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)cyclobutyl]oxy-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-4-[3-(sulfamoylamino)cyclobutyl]oxy-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-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NC1CC(Oc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1.
What is the InChIKey of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is AZUQBBRLBLWVAO-CBINBANVSA-N. The full InChI is InChI=1S/C15H17FN6O5S/c16-8-2-1-7-3-12(11(7)4-8)18-14(19-23)13-15(21-27-20-13)26-10-5-9(6-10)22-28(17,24)25/h1-2,4,9-10,12,22-23H,3,5-6H2,(H,18,19)(H2,17,24,25)/t9?,10?,12-/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-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 412.40 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-4-[3-(sulfamoylamino)cyclobutyl]oxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137287883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).