3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one

C16H21BN2O3 — CID 171393377

IUPAC3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
SMILESCCn1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1=O
InChIInChI=1S/C16H21BN2O3/c1-6-19-10-18-13-9-11(7-8-12(13)14(19)20)17-21-15(2,3)16(4,5)22-17/h7-10H,6H2,1-5H3
InChIKeyJUYGVFWLZOVXCI-UHFFFAOYSA-N
MW300.17 g/mol
LogP1.72
Rot. Bonds2

About 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one

3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one (PubChem CID 171393377) has the molecular formula C16H21BN2O3 and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
PubChem CID171393377
Molecular FormulaC16H21BN2O3
Molecular Weight300.17 g/mol
Exact Mass300.16
IUPAC Name3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
SMILESCCn1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1=O
InChIInChI=1S/C16H21BN2O3/c1-6-19-10-18-13-9-11(7-8-12(13)14(19)20)17-21-15(2,3)16(4,5)22-17/h7-10H,6H2,1-5H3
InChIKeyJUYGVFWLZOVXCI-UHFFFAOYSA-N
XLogP1.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-cyclopropylpiperidin-4-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
CID 153382045
trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222
3-ethyl-6-methylquinazolin-4-one
CID 70641598
3-ethyl-7-(2-pyridin-4-ylethynyl)quinazolin-4-one
CID 123705429
1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 131520524
3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 53425654
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate
CID 75487474
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
CID 150005175
2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
CID 155697737
3-(2-hydroxypropyl)-7-methylquinazolin-4-one
CID 117264166
1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione
CID 113249610

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The IUPAC name of 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one (CID 171393377) is 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The canonical SMILES for 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one is CCn1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1=O.
What is the InChIKey of 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
The InChIKey is JUYGVFWLZOVXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O3/c1-6-19-10-18-13-9-11(7-8-12(13)14(19)20)17-21-15(2,3)16(4,5)22-17/h7-10H,6H2,1-5H3.
What are the key properties of 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one?
3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one has a molecular weight of 300.17 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one is sourced from PubChem (CID 171393377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).