N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

C18H15FN4O3S — CID 157206772

IUPACN'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=C1C=CC=C(CSc2nonc2/C(=N/[C@@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C18H15FN4O3S/c19-12-5-4-11-7-15(14(11)8-12)20-17(21-25)16-18(23-26-22-16)27-9-10-2-1-3-13(24)6-10/h1-5,8,15,25H,6-7,9H2,(H,20,21)/t15-/m1/s1
InChIKeyPZCBSHVQZIAUEJ-OAHLLOKOSA-N
MW386.41 g/mol
LogP2.78
Rot. Bonds5

About N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide

N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157206772) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID157206772
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC NameN'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESO=C1C=CC=C(CSc2nonc2/C(=N/[C@@H]2Cc3ccc(F)cc32)NO)C1
InChIInChI=1S/C18H15FN4O3S/c19-12-5-4-11-7-15(14(11)8-12)20-17(21-25)16-18(23-26-22-16)27-9-10-2-1-3-13(24)6-10/h1-5,8,15,25H,6-7,9H2,(H,20,21)/t15-/m1/s1
InChIKeyPZCBSHVQZIAUEJ-OAHLLOKOSA-N
XLogP2.78
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (CID 157206772) is N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is O=C1C=CC=C(CSc2nonc2/C(=N/[C@@H]2Cc3ccc(F)cc32)NO)C1.
What is the InChIKey of N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is PZCBSHVQZIAUEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c19-12-5-4-11-7-15(14(11)8-12)20-17(21-25)16-18(23-26-22-16)27-9-10-2-1-3-13(24)6-10/h1-5,8,15,25H,6-7,9H2,(H,20,21)/t15-/m1/s1.
What are the key properties of N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 386.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7R)-4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-N-hydroxy-4-[(5-oxocyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157206772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).