N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide

C24H30BN3O4 — CID 131746783

IUPACN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)ON=C2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C24H30BN3O4/c1-7-21(24(4,5)6)28(23(30)19-11-15(2)10-16(3)12-19)27-22(29)17-8-9-18-14-26-32-25(31)20(18)13-17/h8-14,21,31H,7H2,1-6H3,(H,27,29)/t21-/m1/s1
InChIKeyKPSWJJYAJPXSND-OAQYLSRUSA-N
MW435.33 g/mol
LogP2.97
Rot. Bonds4

About N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide (PubChem CID 131746783) has the molecular formula C24H30BN3O4 and a molecular weight of 435.33 g/mol. Its IUPAC name is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide
PubChem CID131746783
Molecular FormulaC24H30BN3O4
Molecular Weight435.33 g/mol
Exact Mass435.23
IUPAC NameN'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide
SMILESCC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)ON=C2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C24H30BN3O4/c1-7-21(24(4,5)6)28(23(30)19-11-15(2)10-16(3)12-19)27-22(29)17-8-9-18-14-26-32-25(31)20(18)13-17/h8-14,21,31H,7H2,1-6H3,(H,27,29)/t21-/m1/s1
InChIKeyKPSWJJYAJPXSND-OAQYLSRUSA-N
XLogP2.97
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide?
The IUPAC name of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide (CID 131746783) is N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide.
What is the SMILES notation for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide?
The canonical SMILES for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide is CC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)ON=C2)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]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide?
The InChIKey is KPSWJJYAJPXSND-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30BN3O4/c1-7-21(24(4,5)6)28(23(30)19-11-15(2)10-16(3)12-19)27-22(29)17-8-9-18-14-26-32-25(31)20(18)13-17/h8-14,21,31H,7H2,1-6H3,(H,27,29)/t21-/m1/s1.
What are the key properties of N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide?
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide has a molecular weight of 435.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide is sourced from PubChem (CID 131746783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).