4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one

C21H30BNO4 — CID 166449798

IUPAC4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
SMILESCC1(C)OB(c2ccc3c(c2)N(CC2CCCCC2)C(=O)CO3)OC1(C)C
InChIInChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)16-10-11-18-17(12-16)23(19(24)14-25-18)13-15-8-6-5-7-9-15/h10-12,15H,5-9,13-14H2,1-4H3
InChIKeySXKWRFJNJCOBNF-UHFFFAOYSA-N
MW371.29 g/mol
LogP3.29
Rot. Bonds3

About 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one

4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 166449798) has the molecular formula C21H30BNO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
PubChem CID166449798
Molecular FormulaC21H30BNO4
Molecular Weight371.29 g/mol
Exact Mass371.23
IUPAC Name4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
SMILESCC1(C)OB(c2ccc3c(c2)N(CC2CCCCC2)C(=O)CO3)OC1(C)C
InChIInChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)16-10-11-18-17(12-16)23(19(24)14-25-18)13-15-8-6-5-7-9-15/h10-12,15H,5-9,13-14H2,1-4H3
InChIKeySXKWRFJNJCOBNF-UHFFFAOYSA-N
XLogP3.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-pent-4-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
CID 155644483
4-(cyclobutylmethyl)-6-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 159426283
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
4-(cyclobutylmethyl)-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646111
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrochromen-4-one
CID 121004997
1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
CID 89471908
1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 75486864
2-(1,3-benzodioxol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 157382639
N-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
7-cyclopropyl-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one
CID 123161287
N-cyclooctyl-4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023877
4,4,5,5-tetramethyl-2-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)-1,3,2-dioxaborolane
CID 86710763

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one (CID 166449798) is 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one is CC1(C)OB(c2ccc3c(c2)N(CC2CCCCC2)C(=O)CO3)OC1(C)C.
What is the InChIKey of 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is SXKWRFJNJCOBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO4/c1-20(2)21(3,4)27-22(26-20)16-10-11-18-17(12-16)23(19(24)14-25-18)13-15-8-6-5-7-9-15/h10-12,15H,5-9,13-14H2,1-4H3.
What are the key properties of 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one?
4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 371.29 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 166449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).