4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

C21H22FN3O2 — CID 13232488

IUPAC4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2/c22-17-9-7-16(8-10-17)19(26)5-3-11-24-12-14-25(15-13-24)21-18-4-1-2-6-20(18)27-23-21/h1-2,4,6-10H,3,5,11-15H2
InChIKeyDRWPDXAVBOPONN-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.75
Rot. Bonds6

About 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 13232488) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID13232488
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2/c22-17-9-7-16(8-10-17)19(26)5-3-11-24-12-14-25(15-13-24)21-18-4-1-2-6-20(18)27-23-21/h1-2,4,6-10H,3,5,11-15H2
InChIKeyDRWPDXAVBOPONN-UHFFFAOYSA-N
XLogP3.75
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 13232488) is 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is DRWPDXAVBOPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-17-9-7-16(8-10-17)19(26)5-3-11-24-12-14-25(15-13-24)21-18-4-1-2-6-20(18)27-23-21/h1-2,4,6-10H,3,5,11-15H2.
What are the key properties of 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 367.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 13232488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).