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'}

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