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

C15H18FN5O4S — CID 137293542

IUPACN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=[S@@](C)(=O)CCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C15H18FN5O4S/c1-26(17,23)6-2-5-24-15-13(20-25-21-15)14(19-22)18-12-7-9-3-4-10(16)8-11(9)12/h3-4,8,12,17,22H,2,5-7H2,1H3,(H,18,19)/t12-,26-/m0/s1
InChIKeyZKCFCHCBOHTDBD-QDXKXIGTSA-N
MW383.41 g/mol
LogP1.68
Rot. Bonds7

About N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(methylsulfonimidoyl)propoxy]-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-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137293542) has the molecular formula C15H18FN5O4S and a molecular weight of 383.41 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-(methylsulfonimidoyl)propoxy]-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-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137293542
Molecular FormulaC15H18FN5O4S
Molecular Weight383.41 g/mol
Exact Mass383.11
IUPAC NameN'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=[S@@](C)(=O)CCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO
InChIInChI=1S/C15H18FN5O4S/c1-26(17,23)6-2-5-24-15-13(20-25-21-15)14(19-22)18-12-7-9-3-4-10(16)8-11(9)12/h3-4,8,12,17,22H,2,5-7H2,1H3,(H,18,19)/t12-,26-/m0/s1
InChIKeyZKCFCHCBOHTDBD-QDXKXIGTSA-N
XLogP1.68
TPSA133.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(methylsulfonimidoyl)propoxy]-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-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 137293542) is N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(methylsulfonimidoyl)propoxy]-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-(methylsulfonimidoyl)propoxy]-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-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide is [H]N=[S@@](C)(=O)CCCOc1nonc1/C(=N/[C@H]1Cc2ccc(F)cc21)NO.
What is the InChIKey of N'-[(7S)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[3-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ZKCFCHCBOHTDBD-QDXKXIGTSA-N. The full InChI is InChI=1S/C15H18FN5O4S/c1-26(17,23)6-2-5-24-15-13(20-25-21-15)14(19-22)18-12-7-9-3-4-10(16)8-11(9)12/h3-4,8,12,17,22H,2,5-7H2,1H3,(H,18,19)/t12-,26-/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-(methylsulfonimidoyl)propoxy]-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-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 383.41 g/mol, XLogP of 1.68, 7 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-[3-(methylsulfonimidoyl)propoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137293542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).