N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide

C21H24BFN2O4 — CID 90442157

IUPACN'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide
SMILES[2H]C([2H])([2H])c1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(C)(C)C)c1
InChIInChI=1S/C21H24BFN2O4/c1-12-8-13(2)10-14(9-12)20(27)25(21(3,4)5)24-19(26)15-6-7-17-16(18(15)23)11-29-22(17)28/h6-10,28H,11H2,1-5H3,(H,24,26)/i1D3
InChIKeySPJKYVIRCJOWOR-FIBGUPNXSA-N
MW401.26 g/mol
LogP2.25
Rot. Bonds3

About N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide

N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide (PubChem CID 90442157) has the molecular formula C21H24BFN2O4 and a molecular weight of 401.26 g/mol. Its IUPAC name is N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide
PubChem CID90442157
Molecular FormulaC21H24BFN2O4
Molecular Weight401.26 g/mol
Exact Mass401.20
IUPAC NameN'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide
SMILES[2H]C([2H])([2H])c1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(C)(C)C)c1
InChIInChI=1S/C21H24BFN2O4/c1-12-8-13(2)10-14(9-12)20(27)25(21(3,4)5)24-19(26)15-6-7-17-16(18(15)23)11-29-22(17)28/h6-10,28H,11H2,1-5H3,(H,24,26)/i1D3
InChIKeySPJKYVIRCJOWOR-FIBGUPNXSA-N
XLogP2.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
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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Related Compounds

N'-tert-butyl-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide;N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide;3-methyl-5-(trideuteriomethyl)benzoyl chloride
CID 161199328
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
CID 78425845
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-5-fluoro-4H-1,3-benzodioxine-6-carbohydrazide
CID 69298480
N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide
CID 86281929
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90442205
N'-tert-butyl-5-chloro-N'-(3,5-dimethylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide
CID 69294857
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1,3-benzodioxole-4-carbohydrazide
CID 50940762
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
CID 145046599
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-formyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10320145
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,4,6-trifluorobenzohydrazide
CID 154480486
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 101222391

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide?
The IUPAC name of N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide (CID 90442157) is N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide?
The canonical SMILES for N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide is [2H]C([2H])([2H])c1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2F)COB3O)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide?
The InChIKey is SPJKYVIRCJOWOR-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H24BFN2O4/c1-12-8-13(2)10-14(9-12)20(27)25(21(3,4)5)24-19(26)15-6-7-17-16(18(15)23)11-29-22(17)28/h6-10,28H,11H2,1-5H3,(H,24,26)/i1D3.
What are the key properties of N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide?
N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide has a molecular weight of 401.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-4-fluoro-1-hydroxy-N'-[3-methyl-5-(trideuteriomethyl)benzoyl]-3H-2,1-benzoxaborole-5-carbohydrazide is sourced from PubChem (CID 90442157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).