6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one

C14H15BrFN3O — CID 153382059

IUPAC6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one
SMILESCN1CCC(F)(c2nc3ccc(Br)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H15BrFN3O/c1-19-6-4-14(16,5-7-19)13-17-11-3-2-9(15)8-10(11)12(20)18-13/h2-3,8H,4-7H2,1H3,(H,17,18,20)
InChIKeyKJRYEBNPCUVSTJ-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.58
Rot. Bonds1

About 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one

6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one (PubChem CID 153382059) has the molecular formula C14H15BrFN3O and a molecular weight of 340.20 g/mol. Its IUPAC name is 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one
PubChem CID153382059
Molecular FormulaC14H15BrFN3O
Molecular Weight340.20 g/mol
Exact Mass339.04
IUPAC Name6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one
SMILESCN1CCC(F)(c2nc3ccc(Br)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H15BrFN3O/c1-19-6-4-14(16,5-7-19)13-17-11-3-2-9(15)8-10(11)12(20)18-13/h2-3,8H,4-7H2,1H3,(H,17,18,20)
InChIKeyKJRYEBNPCUVSTJ-UHFFFAOYSA-N
XLogP2.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one (CID 153382059) is 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one is CN1CCC(F)(c2nc3ccc(Br)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one?
The InChIKey is KJRYEBNPCUVSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O/c1-19-6-4-14(16,5-7-19)13-17-11-3-2-9(15)8-10(11)12(20)18-13/h2-3,8H,4-7H2,1H3,(H,17,18,20).
What are the key properties of 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one?
6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one has a molecular weight of 340.20 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 153382059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).