3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one

C22H20FN3O2 — CID 25265104

IUPAC3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one
SMILESCC(C)(C)c1cnc(-c2nn(Cc3ccc(F)cc3)c3ccccc3c2=O)o1
InChIInChI=1S/C22H20FN3O2/c1-22(2,3)18-12-24-21(28-18)19-20(27)16-6-4-5-7-17(16)26(25-19)13-14-8-10-15(23)11-9-14/h4-12H,13H2,1-3H3
InChIKeyXANBTZNYPVBLFU-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.54
Rot. Bonds3

About 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one

3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one (PubChem CID 25265104) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one.

Molecular Properties

Compound Name3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one
PubChem CID25265104
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one
SMILESCC(C)(C)c1cnc(-c2nn(Cc3ccc(F)cc3)c3ccccc3c2=O)o1
InChIInChI=1S/C22H20FN3O2/c1-22(2,3)18-12-24-21(28-18)19-20(27)16-6-4-5-7-17(16)26(25-19)13-14-8-10-15(23)11-9-14/h4-12H,13H2,1-3H3
InChIKeyXANBTZNYPVBLFU-UHFFFAOYSA-N
XLogP4.54
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one?
The IUPAC name of 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one (CID 25265104) is 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one.
What is the SMILES notation for 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one?
The canonical SMILES for 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one is CC(C)(C)c1cnc(-c2nn(Cc3ccc(F)cc3)c3ccccc3c2=O)o1.
What is the InChIKey of 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one?
The InChIKey is XANBTZNYPVBLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-22(2,3)18-12-24-21(28-18)19-20(27)16-6-4-5-7-17(16)26(25-19)13-14-8-10-15(23)11-9-14/h4-12H,13H2,1-3H3.
What are the key properties of 3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one?
3-(5-tert-butyl-1,3-oxazol-2-yl)-1-[(4-fluorophenyl)methyl]cinnolin-4-one has a molecular weight of 377.42 g/mol, XLogP of 4.54, 3 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-[(4-fluorophenyl)methyl]cinnolin-4-one is sourced from PubChem (CID 25265104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).