ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate

C18H13BrF2N2O3 — CID 164828990

IUPACethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)n1cnc2ccc(Br)c(F)c2c1=O
InChIInChI=1S/C18H13BrF2N2O3/c1-2-26-18(25)16(10-4-3-5-11(20)8-10)23-9-22-13-7-6-12(19)15(21)14(13)17(23)24/h3-9,16H,2H2,1H3
InChIKeyCXXNNLUJUXOYQD-UHFFFAOYSA-N
MW423.21 g/mol
LogP3.59
Rot. Bonds4

About ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate

ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate (PubChem CID 164828990) has the molecular formula C18H13BrF2N2O3 and a molecular weight of 423.21 g/mol. Its IUPAC name is ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate
PubChem CID164828990
Molecular FormulaC18H13BrF2N2O3
Molecular Weight423.21 g/mol
Exact Mass422.01
IUPAC Nameethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate
SMILESCCOC(=O)C(c1cccc(F)c1)n1cnc2ccc(Br)c(F)c2c1=O
InChIInChI=1S/C18H13BrF2N2O3/c1-2-26-18(25)16(10-4-3-5-11(20)8-10)23-9-22-13-7-6-12(19)15(21)14(13)17(23)24/h3-9,16H,2H2,1H3
InChIKeyCXXNNLUJUXOYQD-UHFFFAOYSA-N
XLogP3.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate 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 ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate (CID 164828990) is ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate is CCOC(=O)C(c1cccc(F)c1)n1cnc2ccc(Br)c(F)c2c1=O.
What is the InChIKey of ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate?
The InChIKey is CXXNNLUJUXOYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2N2O3/c1-2-26-18(25)16(10-4-3-5-11(20)8-10)23-9-22-13-7-6-12(19)15(21)14(13)17(23)24/h3-9,16H,2H2,1H3.
What are the key properties of ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate?
ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate has a molecular weight of 423.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 164828990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).