N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide

C24H30BFN2O4 — CID 78425845

IUPACN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc2c(c1F)COB2O)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C24H30BFN2O4/c1-7-20(24(4,5)6)28(23(30)16-11-14(2)10-15(3)12-16)27-22(29)17-8-9-19-18(21(17)26)13-32-25(19)31/h8-12,20,31H,7,13H2,1-6H3,(H,27,29)/t20-/m1/s1
InChIKeyJZVYEHTVQNCPQU-HXUWFJFHSA-N
MW440.32 g/mol
LogP3.27
Rot. Bonds4

About N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide (PubChem CID 78425845) has the molecular formula C24H30BFN2O4 and a molecular weight of 440.32 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
PubChem CID78425845
Molecular FormulaC24H30BFN2O4
Molecular Weight440.32 g/mol
Exact Mass440.23
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc2c(c1F)COB2O)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C24H30BFN2O4/c1-7-20(24(4,5)6)28(23(30)16-11-14(2)10-15(3)12-16)27-22(29)17-8-9-19-18(21(17)26)13-32-25(19)31/h8-12,20,31H,7,13H2,1-6H3,(H,27,29)/t20-/m1/s1
InChIKeyJZVYEHTVQNCPQU-HXUWFJFHSA-N
XLogP3.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.27
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'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide (CID 78425845) is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide is CC[C@@H](N(NC(=O)c1ccc2c(c1F)COB2O)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
The InChIKey is JZVYEHTVQNCPQU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30BFN2O4/c1-7-20(24(4,5)6)28(23(30)16-11-14(2)10-15(3)12-16)27-22(29)17-8-9-19-18(21(17)26)13-32-25(19)31/h8-12,20,31H,7,13H2,1-6H3,(H,27,29)/t20-/m1/s1.
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide?
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide has a molecular weight of 440.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide is sourced from PubChem (CID 78425845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).