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

C17H22FN7O4S — CID 146449332

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)N1CCO[C@@H](CNc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C17H22FN7O4S/c1-30(19,27)25-4-5-28-12(9-25)8-20-16-15(23-29-24-16)17(22-26)21-14-6-10-2-3-11(18)7-13(10)14/h2-3,7,12,14,19,26H,4-6,8-9H2,1H3,(H,20,24)(H,21,22)/t12-,14-,30?/m0/s1
InChIKeyDYKKUOXNCUWMCT-LKRLTSRTSA-N
MW439.47 g/mol
LogP0.94
Rot. Bonds6

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

N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 146449332) has the molecular formula C17H22FN7O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID146449332
Molecular FormulaC17H22FN7O4S
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(C)(=O)N1CCO[C@@H](CNc2nonc2/C(=N/[C@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C17H22FN7O4S/c1-30(19,27)25-4-5-28-12(9-25)8-20-16-15(23-29-24-16)17(22-26)21-14-6-10-2-3-11(18)7-13(10)14/h2-3,7,12,14,19,26H,4-6,8-9H2,1H3,(H,20,24)(H,21,22)/t12-,14-,30?/m0/s1
InChIKeyDYKKUOXNCUWMCT-LKRLTSRTSA-N
XLogP0.94
TPSA148.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.94
H-Bond Donors ≤ 54
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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 146449332) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(C)(=O)N1CCO[C@@H](CNc2nonc2/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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DYKKUOXNCUWMCT-LKRLTSRTSA-N. The full InChI is InChI=1S/C17H22FN7O4S/c1-30(19,27)25-4-5-28-12(9-25)8-20-16-15(23-29-24-16)17(22-26)21-14-6-10-2-3-11(18)7-13(10)14/h2-3,7,12,14,19,26H,4-6,8-9H2,1H3,(H,20,24)(H,21,22)/t12-,14-,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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 439.47 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 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-[[(2S)-4-(methylsulfonimidoyl)morpholin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 146449332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).