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

C17H19FN6O5S — CID 137293566

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)CC(=O)N1CC(Oc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C17H19FN6O5S/c1-30(19,27)8-14(25)24-6-11(7-24)28-17-15(22-29-23-17)16(21-26)20-13-4-9-2-3-10(18)5-12(9)13/h2-3,5,11,13,19,26H,4,6-8H2,1H3,(H,20,21)/t13-,30?/m0/s1
InChIKeyDBNFACZVSLXJNC-LGHQJEIQSA-N
MW438.44 g/mol
LogP0.50
Rot. Bonds6

About N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-[2-(methylsulfonimidoyl)acetyl]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-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137293566) has the molecular formula C17H19FN6O5S and a molecular weight of 438.44 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-[2-(methylsulfonimidoyl)acetyl]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-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137293566
Molecular FormulaC17H19FN6O5S
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)CC(=O)N1CC(Oc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C17H19FN6O5S/c1-30(19,27)8-14(25)24-6-11(7-24)28-17-15(22-29-23-17)16(21-26)20-13-4-9-2-3-10(18)5-12(9)13/h2-3,5,11,13,19,26H,4,6-8H2,1H3,(H,20,21)/t13-,30?/m0/s1
InChIKeyDBNFACZVSLXJNC-LGHQJEIQSA-N
XLogP0.50
TPSA154.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-(methylsulfonimidoyl)acetyl]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-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide (CID 137293566) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[1-[2-(methylsulfonimidoyl)acetyl]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-[2-(methylsulfonimidoyl)acetyl]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-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)CC(=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-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DBNFACZVSLXJNC-LGHQJEIQSA-N. The full InChI is InChI=1S/C17H19FN6O5S/c1-30(19,27)8-14(25)24-6-11(7-24)28-17-15(22-29-23-17)16(21-26)20-13-4-9-2-3-10(18)5-12(9)13/h2-3,5,11,13,19,26H,4,6-8H2,1H3,(H,20,21)/t13-,30?/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-[2-(methylsulfonimidoyl)acetyl]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-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 438.44 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-(methylsulfonimidoyl)acetyl]azetidin-3-yl]oxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137293566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).