N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide

C21H24BFN2O4 — CID 86281797

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)B(O)OC3)C(C)(C)C)c1
InChIInChI=1S/C21H24BFN2O4/c1-12-8-13(2)10-15(9-12)20(27)25(21(3,4)5)24-19(26)16-7-6-14-11-29-22(28)17(14)18(16)23/h6-10,28H,11H2,1-5H3,(H,24,26)
InChIKeyWLVPPRLTNAOGSQ-UHFFFAOYSA-N
MW398.24 g/mol
LogP2.25
Rot. Bonds2

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide (PubChem CID 86281797) has the molecular formula C21H24BFN2O4 and a molecular weight of 398.24 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide
PubChem CID86281797
Molecular FormulaC21H24BFN2O4
Molecular Weight398.24 g/mol
Exact Mass398.18
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)B(O)OC3)C(C)(C)C)c1
InChIInChI=1S/C21H24BFN2O4/c1-12-8-13(2)10-15(9-12)20(27)25(21(3,4)5)24-19(26)16-7-6-14-11-29-22(28)17(14)18(16)23/h6-10,28H,11H2,1-5H3,(H,24,26)
InChIKeyWLVPPRLTNAOGSQ-UHFFFAOYSA-N
XLogP2.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide (CID 86281797) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)B(O)OC3)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide?
The InChIKey is WLVPPRLTNAOGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BFN2O4/c1-12-8-13(2)10-15(9-12)20(27)25(21(3,4)5)24-19(26)16-7-6-14-11-29-22(28)17(14)18(16)23/h6-10,28H,11H2,1-5H3,(H,24,26).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide has a molecular weight of 398.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide is sourced from PubChem (CID 86281797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).