N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide

C22H26BFN2O4 — CID 86281799

IUPACN'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc2c(c1F)B(O)OC2)C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H26BFN2O4/c1-5-17(22(2,3)4)26(21(28)14-9-7-6-8-10-14)25-20(27)16-12-11-15-13-30-23(29)18(15)19(16)24/h6-12,17,29H,5,13H2,1-4H3,(H,25,27)/t17-/m1/s1
InChIKeyDPCFZONBWDGAMF-QGZVFWFLSA-N
MW412.27 g/mol
LogP2.66
Rot. Bonds4

About N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide

N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide (PubChem CID 86281799) has the molecular formula C22H26BFN2O4 and a molecular weight of 412.27 g/mol. Its IUPAC name is N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide.

Molecular Properties

Compound NameN'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide
PubChem CID86281799
Molecular FormulaC22H26BFN2O4
Molecular Weight412.27 g/mol
Exact Mass412.20
IUPAC NameN'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc2c(c1F)B(O)OC2)C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H26BFN2O4/c1-5-17(22(2,3)4)26(21(28)14-9-7-6-8-10-14)25-20(27)16-12-11-15-13-30-23(29)18(15)19(16)24/h6-12,17,29H,5,13H2,1-4H3,(H,25,27)/t17-/m1/s1
InChIKeyDPCFZONBWDGAMF-QGZVFWFLSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 52.66
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'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide?
The IUPAC name of N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide (CID 86281799) is N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide.
What is the SMILES notation for N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide?
The canonical SMILES for N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide is CC[C@@H](N(NC(=O)c1ccc2c(c1F)B(O)OC2)C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide?
The InChIKey is DPCFZONBWDGAMF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26BFN2O4/c1-5-17(22(2,3)4)26(21(28)14-9-7-6-8-10-14)25-20(27)16-12-11-15-13-30-23(29)18(15)19(16)24/h6-12,17,29H,5,13H2,1-4H3,(H,25,27)/t17-/m1/s1.
What are the key properties of N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide?
N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide has a molecular weight of 412.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-N'-[(3R)-2,2-dimethylpentan-3-yl]-7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbohydrazide is sourced from PubChem (CID 86281799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).