3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one

C27H34FN3O2 — CID 58386772

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(-c3ccc(F)cc3)ccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H34FN3O2/c28-23-11-8-21(9-12-23)22-10-13-25-26(20-22)33-27(32)31(25)15-5-4-14-29-16-18-30(19-17-29)24-6-2-1-3-7-24/h8-13,20,24H,1-7,14-19H2
InChIKeyGFDGWFVQYILWLP-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.13
Rot. Bonds7

About 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one

3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one (PubChem CID 58386772) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one
PubChem CID58386772
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(-c3ccc(F)cc3)ccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H34FN3O2/c28-23-11-8-21(9-12-23)22-10-13-25-26(20-22)33-27(32)31(25)15-5-4-14-29-16-18-30(19-17-29)24-6-2-1-3-7-24/h8-13,20,24H,1-7,14-19H2
InChIKeyGFDGWFVQYILWLP-UHFFFAOYSA-N
XLogP5.13
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.13
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-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-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-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one (CID 58386772) is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one is O=c1oc2cc(-c3ccc(F)cc3)ccc2n1CCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one?
The InChIKey is GFDGWFVQYILWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c28-23-11-8-21(9-12-23)22-10-13-25-26(20-22)33-27(32)31(25)15-5-4-14-29-16-18-30(19-17-29)24-6-2-1-3-7-24/h8-13,20,24H,1-7,14-19H2.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one?
3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one has a molecular weight of 451.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-(4-fluorophenyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 58386772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).