N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide

C17H20FN5O3 — CID 158048990

IUPACN'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCCCC(=O)CNc1nonc1/C(=N/C1CCc2ccc(F)cc21)NO
InChIInChI=1S/C17H20FN5O3/c1-2-3-12(24)9-19-16-15(22-26-23-16)17(21-25)20-14-7-5-10-4-6-11(18)8-13(10)14/h4,6,8,14,25H,2-3,5,7,9H2,1H3,(H,19,23)(H,20,21)
InChIKeyFJGGRLQZMAPDJV-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.40
Rot. Bonds7

About N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 158048990) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID158048990
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC NameN'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCCCC(=O)CNc1nonc1/C(=N/C1CCc2ccc(F)cc21)NO
InChIInChI=1S/C17H20FN5O3/c1-2-3-12(24)9-19-16-15(22-26-23-16)17(21-25)20-14-7-5-10-4-6-11(18)8-13(10)14/h4,6,8,14,25H,2-3,5,7,9H2,1H3,(H,19,23)(H,20,21)
InChIKeyFJGGRLQZMAPDJV-UHFFFAOYSA-N
XLogP2.40
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
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'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 158048990) is N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide is CCCC(=O)CNc1nonc1/C(=N/C1CCc2ccc(F)cc21)NO.
What is the InChIKey of N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is FJGGRLQZMAPDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-2-3-12(24)9-19-16-15(22-26-23-16)17(21-25)20-14-7-5-10-4-6-11(18)8-13(10)14/h4,6,8,14,25H,2-3,5,7,9H2,1H3,(H,19,23)(H,20,21).
What are the key properties of N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 361.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-N-hydroxy-4-(2-oxopentylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 158048990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).