3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

C21H23F2N3O2 — CID 58511900

IUPAC3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H23F2N3O2/c22-16-7-8-18(17(23)15-16)25-13-11-24(12-14-25)9-3-4-10-26-19-5-1-2-6-20(19)28-21(26)27/h1-2,5-8,15H,3-4,9-14H2
InChIKeyDDIWZITUFBYTBP-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.48
Rot. Bonds6

About 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 58511900) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID58511900
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H23F2N3O2/c22-16-7-8-18(17(23)15-16)25-13-11-24(12-14-25)9-3-4-10-26-19-5-1-2-6-20(19)28-21(26)27/h1-2,5-8,15H,3-4,9-14H2
InChIKeyDDIWZITUFBYTBP-UHFFFAOYSA-N
XLogP3.48
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 58511900) is 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is DDIWZITUFBYTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c22-16-7-8-18(17(23)15-16)25-13-11-24(12-14-25)9-3-4-10-26-19-5-1-2-6-20(19)28-21(26)27/h1-2,5-8,15H,3-4,9-14H2.
What are the key properties of 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 387.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).