7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one

C12H11BrClFN2O2 — CID 176663824

IUPAC7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one
SMILESCCCc1c(Cl)c(Br)c(F)c2nc(OC)[nH]c(=O)c12
InChIInChI=1S/C12H11BrClFN2O2/c1-3-4-5-6-10(9(15)7(13)8(5)14)16-12(19-2)17-11(6)18/h3-4H2,1-2H3,(H,16,17,18)
InChIKeyVANVNUDIGJGMIZ-UHFFFAOYSA-N
MW349.59 g/mol
LogP3.44
Rot. Bonds3

About 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one

7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one (PubChem CID 176663824) has the molecular formula C12H11BrClFN2O2 and a molecular weight of 349.59 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one
PubChem CID176663824
Molecular FormulaC12H11BrClFN2O2
Molecular Weight349.59 g/mol
Exact Mass347.97
IUPAC Name7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one
SMILESCCCc1c(Cl)c(Br)c(F)c2nc(OC)[nH]c(=O)c12
InChIInChI=1S/C12H11BrClFN2O2/c1-3-4-5-6-10(9(15)7(13)8(5)14)16-12(19-2)17-11(6)18/h3-4H2,1-2H3,(H,16,17,18)
InChIKeyVANVNUDIGJGMIZ-UHFFFAOYSA-N
XLogP3.44
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-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 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one (CID 176663824) is 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one is CCCc1c(Cl)c(Br)c(F)c2nc(OC)[nH]c(=O)c12.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one?
The InChIKey is VANVNUDIGJGMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2O2/c1-3-4-5-6-10(9(15)7(13)8(5)14)16-12(19-2)17-11(6)18/h3-4H2,1-2H3,(H,16,17,18).
What are the key properties of 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one?
7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one has a molecular weight of 349.59 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-fluoro-2-methoxy-5-propyl-3H-quinazolin-4-one is sourced from PubChem (CID 176663824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).