3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one

C21H17F2N3O2 — CID 25265249

IUPAC3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one
SMILESCC(C)(C)c1cnc(-c2nn(-c3ccc(F)cc3F)c3ccccc3c2=O)o1
InChIInChI=1S/C21H17F2N3O2/c1-21(2,3)17-11-24-20(28-17)18-19(27)13-6-4-5-7-15(13)26(25-18)16-9-8-12(22)10-14(16)23/h4-11H,1-3H3
InChIKeyYYZVSKUJEWGZOL-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.62
Rot. Bonds2

About 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one

3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one (PubChem CID 25265249) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one.

Molecular Properties

Compound Name3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one
PubChem CID25265249
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Name3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one
SMILESCC(C)(C)c1cnc(-c2nn(-c3ccc(F)cc3F)c3ccccc3c2=O)o1
InChIInChI=1S/C21H17F2N3O2/c1-21(2,3)17-11-24-20(28-17)18-19(27)13-6-4-5-7-15(13)26(25-18)16-9-8-12(22)10-14(16)23/h4-11H,1-3H3
InChIKeyYYZVSKUJEWGZOL-UHFFFAOYSA-N
XLogP4.62
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-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 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one?
The IUPAC name of 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one (CID 25265249) is 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one.
What is the SMILES notation for 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one?
The canonical SMILES for 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one is CC(C)(C)c1cnc(-c2nn(-c3ccc(F)cc3F)c3ccccc3c2=O)o1.
What is the InChIKey of 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one?
The InChIKey is YYZVSKUJEWGZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c1-21(2,3)17-11-24-20(28-17)18-19(27)13-6-4-5-7-15(13)26(25-18)16-9-8-12(22)10-14(16)23/h4-11H,1-3H3.
What are the key properties of 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one?
3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one has a molecular weight of 381.38 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-(2,4-difluorophenyl)cinnolin-4-one is sourced from PubChem (CID 25265249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).