N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide

C20H23BFN3O4 — CID 86281929

IUPACN-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide
SMILESCc1cc(C(=O)N(NC(=O)c2ccc3c(c2F)B(O)OC3)C(C)(C)C)cc(C)n1
InChIInChI=1S/C20H23BFN3O4/c1-11-8-14(9-12(2)23-11)19(27)25(20(3,4)5)24-18(26)15-7-6-13-10-29-21(28)16(13)17(15)22/h6-9,28H,10H2,1-5H3,(H,24,26)
InChIKeyWRVQSFAOTVSMRR-UHFFFAOYSA-N
MW399.23 g/mol
LogP1.64
Rot. Bonds2

About N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide

N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide (PubChem CID 86281929) has the molecular formula C20H23BFN3O4 and a molecular weight of 399.23 g/mol. Its IUPAC name is N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide
PubChem CID86281929
Molecular FormulaC20H23BFN3O4
Molecular Weight399.23 g/mol
Exact Mass399.18
IUPAC NameN-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide
SMILESCc1cc(C(=O)N(NC(=O)c2ccc3c(c2F)B(O)OC3)C(C)(C)C)cc(C)n1
InChIInChI=1S/C20H23BFN3O4/c1-11-8-14(9-12(2)23-11)19(27)25(20(3,4)5)24-18(26)15-7-6-13-10-29-21(28)16(13)17(15)22/h6-9,28H,10H2,1-5H3,(H,24,26)
InChIKeyWRVQSFAOTVSMRR-UHFFFAOYSA-N
XLogP1.64
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 51.64
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-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide?
The IUPAC name of N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide (CID 86281929) is N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide.
What is the SMILES notation for N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide?
The canonical SMILES for N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide is Cc1cc(C(=O)N(NC(=O)c2ccc3c(c2F)B(O)OC3)C(C)(C)C)cc(C)n1.
What is the InChIKey of N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide?
The InChIKey is WRVQSFAOTVSMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BFN3O4/c1-11-8-14(9-12(2)23-11)19(27)25(20(3,4)5)24-18(26)15-7-6-13-10-29-21(28)16(13)17(15)22/h6-9,28H,10H2,1-5H3,(H,24,26).
What are the key properties of N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide?
N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide has a molecular weight of 399.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-2,6-dimethylpyridine-4-carbohydrazide is sourced from PubChem (CID 86281929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).