2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one

C20H27BFN3O3 — CID 167671301

IUPAC2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one
SMILESCN1CCC(F)(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C20H27BFN3O3/c1-18(2)19(3,4)28-21(27-18)13-6-7-15-14(12-13)16(26)24-17(23-15)20(22)8-10-25(5)11-9-20/h6-7,12H,8-11H2,1-5H3,(H,23,24,26)
InChIKeyGEGWDKXVTYVDMF-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.11
Rot. Bonds2

About 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one

2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one (PubChem CID 167671301) has the molecular formula C20H27BFN3O3 and a molecular weight of 387.26 g/mol. Its IUPAC name is 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one
PubChem CID167671301
Molecular FormulaC20H27BFN3O3
Molecular Weight387.26 g/mol
Exact Mass387.21
IUPAC Name2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one
SMILESCN1CCC(F)(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C20H27BFN3O3/c1-18(2)19(3,4)28-21(27-18)13-6-7-15-14(12-13)16(26)24-17(23-15)20(22)8-10-25(5)11-9-20/h6-7,12H,8-11H2,1-5H3,(H,23,24,26)
InChIKeyGEGWDKXVTYVDMF-UHFFFAOYSA-N
XLogP2.11
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one (CID 167671301) is 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one is CN1CCC(F)(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one?
The InChIKey is GEGWDKXVTYVDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BFN3O3/c1-18(2)19(3,4)28-21(27-18)13-6-7-15-14(12-13)16(26)24-17(23-15)20(22)8-10-25(5)11-9-20/h6-7,12H,8-11H2,1-5H3,(H,23,24,26).
What are the key properties of 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one?
2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one has a molecular weight of 387.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 167671301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).