1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea

C17H16FN3O3 — CID 23609394

IUPAC1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
SMILESCc1ccc2oc(=O)n(CCNC(=O)Nc3ccc(F)cc3)c2c1
InChIInChI=1S/C17H16FN3O3/c1-11-2-7-15-14(10-11)21(17(23)24-15)9-8-19-16(22)20-13-5-3-12(18)4-6-13/h2-7,10H,8-9H2,1H3,(H2,19,20,22)
InChIKeyZLBFBCOTUZTCJL-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.86
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea

1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea (PubChem CID 23609394) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
PubChem CID23609394
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
SMILESCc1ccc2oc(=O)n(CCNC(=O)Nc3ccc(F)cc3)c2c1
InChIInChI=1S/C17H16FN3O3/c1-11-2-7-15-14(10-11)21(17(23)24-15)9-8-19-16(22)20-13-5-3-12(18)4-6-13/h2-7,10H,8-9H2,1H3,(H2,19,20,22)
InChIKeyZLBFBCOTUZTCJL-UHFFFAOYSA-N
XLogP2.86
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea (CID 23609394) is 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea is Cc1ccc2oc(=O)n(CCNC(=O)Nc3ccc(F)cc3)c2c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
The InChIKey is ZLBFBCOTUZTCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-11-2-7-15-14(10-11)21(17(23)24-15)9-8-19-16(22)20-13-5-3-12(18)4-6-13/h2-7,10H,8-9H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea?
1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea has a molecular weight of 329.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]urea is sourced from PubChem (CID 23609394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).