3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one

C21H20FN3O3 — CID 24793019

IUPAC3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one
SMILESCC(C)c1nc2cc(C(=O)N3CCNC(=O)C3c3cccc(F)c3)ccc2o1
InChIInChI=1S/C21H20FN3O3/c1-12(2)20-24-16-11-14(6-7-17(16)28-20)21(27)25-9-8-23-19(26)18(25)13-4-3-5-15(22)10-13/h3-7,10-12,18H,8-9H2,1-2H3,(H,23,26)
InChIKeyZTTUJBLMMIESLK-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.40
Rot. Bonds3

About 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one

3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one (PubChem CID 24793019) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one
PubChem CID24793019
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one
SMILESCC(C)c1nc2cc(C(=O)N3CCNC(=O)C3c3cccc(F)c3)ccc2o1
InChIInChI=1S/C21H20FN3O3/c1-12(2)20-24-16-11-14(6-7-17(16)28-20)21(27)25-9-8-23-19(26)18(25)13-4-3-5-15(22)10-13/h3-7,10-12,18H,8-9H2,1-2H3,(H,23,26)
InChIKeyZTTUJBLMMIESLK-UHFFFAOYSA-N
XLogP3.40
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one?
The IUPAC name of 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one (CID 24793019) is 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one.
What is the SMILES notation for 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one?
The canonical SMILES for 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one is CC(C)c1nc2cc(C(=O)N3CCNC(=O)C3c3cccc(F)c3)ccc2o1.
What is the InChIKey of 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one?
The InChIKey is ZTTUJBLMMIESLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-12(2)20-24-16-11-14(6-7-17(16)28-20)21(27)25-9-8-23-19(26)18(25)13-4-3-5-15(22)10-13/h3-7,10-12,18H,8-9H2,1-2H3,(H,23,26).
What are the key properties of 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one?
3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one has a molecular weight of 381.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-2-one is sourced from PubChem (CID 24793019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).