6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one

C14H13BrF2IN3O — CID 169212493

IUPAC6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one
SMILESCn1c(N2CCC(F)(F)CC2)nc2c(I)cc(Br)cc2c1=O
InChIInChI=1S/C14H13BrF2IN3O/c1-20-12(22)9-6-8(15)7-10(18)11(9)19-13(20)21-4-2-14(16,17)3-5-21/h6-7H,2-5H2,1H3
InChIKeyWOVZZLNXGNARBV-UHFFFAOYSA-N
MW484.08 g/mol
LogP3.54
Rot. Bonds1

About 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one

6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one (PubChem CID 169212493) has the molecular formula C14H13BrF2IN3O and a molecular weight of 484.08 g/mol. Its IUPAC name is 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one
PubChem CID169212493
Molecular FormulaC14H13BrF2IN3O
Molecular Weight484.08 g/mol
Exact Mass482.93
IUPAC Name6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one
SMILESCn1c(N2CCC(F)(F)CC2)nc2c(I)cc(Br)cc2c1=O
InChIInChI=1S/C14H13BrF2IN3O/c1-20-12(22)9-6-8(15)7-10(18)11(9)19-13(20)21-4-2-14(16,17)3-5-21/h6-7H,2-5H2,1H3
InChIKeyWOVZZLNXGNARBV-UHFFFAOYSA-N
XLogP3.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.08
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetyl-2-(4,4-difluoropiperidin-1-yl)-3,6,7-trimethylquinazolin-4-one
CID 169155220
2-[1-[6-bromo-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212707
8-bromo-2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethylquinazolin-4-one;ethane
CID 169154783
2-(4,4-difluoropiperidin-1-yl)-8-ethanimidoyl-6-fluoro-3-methylquinazolin-4-one
CID 169155198
8-bromo-3,6-dimethyl-2-piperidin-1-ylquinazolin-4-one
CID 169155300
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
tert-butyl-[1-[2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxo-6-(2-trimethylsilylethynyl)quinazolin-8-yl]ethylideneamino]-oxidosulfanium
CID 174056261
2-(2-azaspiro[3.5]nonan-2-yl)-8-bromo-3,6-dimethylquinazolin-4-one
CID 170438426
8-(1-bromoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753277
8-bromo-3-methyl-2-morpholin-4-yl-4-oxoquinazoline-6-carbaldehyde
CID 170753519
tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
CID 174317987
8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one
CID 169155207

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one?
The IUPAC name of 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one (CID 169212493) is 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one is Cn1c(N2CCC(F)(F)CC2)nc2c(I)cc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one?
The InChIKey is WOVZZLNXGNARBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2IN3O/c1-20-12(22)9-6-8(15)7-10(18)11(9)19-13(20)21-4-2-14(16,17)3-5-21/h6-7H,2-5H2,1H3.
What are the key properties of 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one?
6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one has a molecular weight of 484.08 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4,4-difluoropiperidin-1-yl)-8-iodo-3-methylquinazolin-4-one is sourced from PubChem (CID 169212493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).