8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one

C14H14BrF2N3O — CID 169155348

IUPAC8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one
SMILESCc1cc(Br)c2nc(N3CCC(F)(F)CC3)[nH]c(=O)c2c1
InChIInChI=1S/C14H14BrF2N3O/c1-8-6-9-11(10(15)7-8)18-13(19-12(9)21)20-4-2-14(16,17)3-5-20/h6-7H,2-5H2,1H3,(H,18,19,21)
InChIKeyJUECTUDNMVCYSU-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.23
Rot. Bonds1

About 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one

8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one (PubChem CID 169155348) has the molecular formula C14H14BrF2N3O and a molecular weight of 358.19 g/mol. Its IUPAC name is 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one
PubChem CID169155348
Molecular FormulaC14H14BrF2N3O
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one
SMILESCc1cc(Br)c2nc(N3CCC(F)(F)CC3)[nH]c(=O)c2c1
InChIInChI=1S/C14H14BrF2N3O/c1-8-6-9-11(10(15)7-8)18-13(19-12(9)21)20-4-2-14(16,17)3-5-20/h6-7H,2-5H2,1H3,(H,18,19,21)
InChIKeyJUECTUDNMVCYSU-UHFFFAOYSA-N
XLogP3.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one
CID 169155207
4-bromo-2-(4,4-difluoropiperidin-1-yl)-1H-benzimidazole
CID 171842001
5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline
CID 178041124
8-bromo-2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethylquinazolin-4-one;ethane
CID 169154783
6-fluoro-8-methyl-2-morpholin-4-yl-3H-quinazolin-4-one
CID 164995242
8-bromo-6-fluoro-2-piperidin-1-yl-3H-quinazolin-4-one;8-chloro-6-fluoro-2-morpholin-4-yl-3H-quinazolin-4-one;methane
CID 165005554
[5-bromo-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinolin-1-yl]hydrazine
CID 178041094
1-(2-bromo-4-methylphenyl)-4,4-difluoropiperidine
CID 117007800
8-bromo-3-cyclopropyl-2-(4,4-dimethylpiperidin-1-yl)-6-methylquinazolin-4-one
CID 169099521
2-(2-azaspiro[3.5]nonan-2-yl)-8-bromo-3,6-dimethylquinazolin-4-one
CID 170438426
8-bromo-2-chloro-6-methyl-3-propan-2-ylquinazolin-4-one
CID 170753339
8-bromo-6-methyl-3H-quinazolin-4-one
CID 135743687

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one?
The IUPAC name of 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one (CID 169155348) is 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one?
The canonical SMILES for 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one is Cc1cc(Br)c2nc(N3CCC(F)(F)CC3)[nH]c(=O)c2c1.
What is the InChIKey of 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one?
The InChIKey is JUECTUDNMVCYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N3O/c1-8-6-9-11(10(15)7-8)18-13(19-12(9)21)20-4-2-14(16,17)3-5-20/h6-7H,2-5H2,1H3,(H,18,19,21).
What are the key properties of 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one?
8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one has a molecular weight of 358.19 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(4,4-difluoropiperidin-1-yl)-6-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 169155348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).