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

C15H17FN6O4S — CID 137293548

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)N1CC(Oc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C15H17FN6O4S/c1-27(17,24)22-6-10(7-22)25-15-13(20-26-21-15)14(19-23)18-12-4-8-2-3-9(16)5-11(8)12/h2-3,5,10,12,17,23H,4,6-7H2,1H3,(H,18,19)/t12-,27?/m0/s1
InChIKeyGHAFCQJOBFFBQZ-JHQHAWHRSA-N
MW396.40 g/mol
LogP0.89
Rot. Bonds5

About N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-(methylsulfonimidoyl)azetidin-3-yl]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-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137293548) has the molecular formula C15H17FN6O4S and a molecular weight of 396.40 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-(methylsulfonimidoyl)azetidin-3-yl]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-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137293548
Molecular FormulaC15H17FN6O4S
Molecular Weight396.40 g/mol
Exact Mass396.10
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)N1CC(Oc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C15H17FN6O4S/c1-27(17,24)22-6-10(7-22)25-15-13(20-26-21-15)14(19-23)18-12-4-8-2-3-9(16)5-11(8)12/h2-3,5,10,12,17,23H,4,6-7H2,1H3,(H,18,19)/t12-,27?/m0/s1
InChIKeyGHAFCQJOBFFBQZ-JHQHAWHRSA-N
XLogP0.89
TPSA136.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
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-[1-(methylsulfonimidoyl)azetidin-3-yl]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-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide (CID 137293548) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-(methylsulfonimidoyl)azetidin-3-yl]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-[1-(methylsulfonimidoyl)azetidin-3-yl]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-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)N1CC(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-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is GHAFCQJOBFFBQZ-JHQHAWHRSA-N. The full InChI is InChI=1S/C15H17FN6O4S/c1-27(17,24)22-6-10(7-22)25-15-13(20-26-21-15)14(19-23)18-12-4-8-2-3-9(16)5-11(8)12/h2-3,5,10,12,17,23H,4,6-7H2,1H3,(H,18,19)/t12-,27?/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-[1-(methylsulfonimidoyl)azetidin-3-yl]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-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 396.40 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 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-[1-(methylsulfonimidoyl)azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137293548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).