6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one

C12H9BrClFN2O — CID 136993072

IUPAC6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2(F)CCC2)nc2c(Cl)cc(Br)cc12
InChIInChI=1S/C12H9BrClFN2O/c13-6-4-7-9(8(14)5-6)16-11(17-10(7)18)12(15)2-1-3-12/h4-5H,1-3H2,(H,16,17,18)
InChIKeyVBWRZTICKYVFQK-UHFFFAOYSA-N
MW331.57 g/mol
LogP3.69
Rot. Bonds1

About 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one

6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one (PubChem CID 136993072) has the molecular formula C12H9BrClFN2O and a molecular weight of 331.57 g/mol. Its IUPAC name is 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one
PubChem CID136993072
Molecular FormulaC12H9BrClFN2O
Molecular Weight331.57 g/mol
Exact Mass329.96
IUPAC Name6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2(F)CCC2)nc2c(Cl)cc(Br)cc12
InChIInChI=1S/C12H9BrClFN2O/c13-6-4-7-9(8(14)5-6)16-11(17-10(7)18)12(15)2-1-3-12/h4-5H,1-3H2,(H,16,17,18)
InChIKeyVBWRZTICKYVFQK-UHFFFAOYSA-N
XLogP3.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one (CID 136993072) is 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one is O=c1[nH]c(C2(F)CCC2)nc2c(Cl)cc(Br)cc12.
What is the InChIKey of 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one?
The InChIKey is VBWRZTICKYVFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O/c13-6-4-7-9(8(14)5-6)16-11(17-10(7)18)12(15)2-1-3-12/h4-5H,1-3H2,(H,16,17,18).
What are the key properties of 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one?
6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one has a molecular weight of 331.57 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-2-(1-fluorocyclobutyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136993072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).