1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea

C22H20FN5O3 — CID 24811255

IUPAC1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(-c3cc4cnccc4[nH]c3=O)ccc2F)on1
InChIInChI=1S/C22H20FN5O3/c1-22(2,3)18-10-19(31-28-18)27-21(30)26-17-9-12(4-5-15(17)23)14-8-13-11-24-7-6-16(13)25-20(14)29/h4-11H,1-3H3,(H,25,29)(H2,26,27,30)
InChIKeyZMBWZXAYGBJDHZ-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.66
Rot. Bonds3

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea (PubChem CID 24811255) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea
PubChem CID24811255
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(-c3cc4cnccc4[nH]c3=O)ccc2F)on1
InChIInChI=1S/C22H20FN5O3/c1-22(2,3)18-10-19(31-28-18)27-21(30)26-17-9-12(4-5-15(17)23)14-8-13-11-24-7-6-16(13)25-20(14)29/h4-11H,1-3H3,(H,25,29)(H2,26,27,30)
InChIKeyZMBWZXAYGBJDHZ-UHFFFAOYSA-N
XLogP4.66
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea (CID 24811255) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cc(-c3cc4cnccc4[nH]c3=O)ccc2F)on1.
What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea?
The InChIKey is ZMBWZXAYGBJDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-22(2,3)18-10-19(31-28-18)27-21(30)26-17-9-12(4-5-15(17)23)14-8-13-11-24-7-6-16(13)25-20(14)29/h4-11H,1-3H3,(H,25,29)(H2,26,27,30).
What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea?
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea has a molecular weight of 421.43 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-(2-oxo-1H-1,6-naphthyridin-3-yl)phenyl]urea is sourced from PubChem (CID 24811255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).