4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one

C22H21FN2O2 — CID 70468999

IUPAC4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one
SMILESO=C(C=CCN1CCC(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2/c23-18-9-7-16(8-10-18)20(26)5-3-13-25-14-11-17(12-15-25)22-19-4-1-2-6-21(19)27-24-22/h1-10,17H,11-15H2
InChIKeyLXETWSPNEDHJAN-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.59
Rot. Bonds5

About 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one

4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one (PubChem CID 70468999) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one
PubChem CID70468999
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one
SMILESO=C(C=CCN1CCC(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2/c23-18-9-7-16(8-10-18)20(26)5-3-13-25-14-11-17(12-15-25)22-19-4-1-2-6-21(19)27-24-22/h1-10,17H,11-15H2
InChIKeyLXETWSPNEDHJAN-UHFFFAOYSA-N
XLogP4.59
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
CID 13076451
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione
CID 20707055
2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-N,N-diethylethanamine;bis(but-2-enedioic acid)
CID 70410215
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 15941056
[4-(1,2-benzoxazol-3-yl)piperidin-1-yl] benzoate
CID 13078339
[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 69207299
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 18467371
1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
CID 67593546
(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467304

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one?
The IUPAC name of 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one (CID 70468999) is 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one.
What is the SMILES notation for 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one?
The canonical SMILES for 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one is O=C(C=CCN1CCC(c2noc3ccccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one?
The InChIKey is LXETWSPNEDHJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-18-9-7-16(8-10-18)20(26)5-3-13-25-14-11-17(12-15-25)22-19-4-1-2-6-21(19)27-24-22/h1-10,17H,11-15H2.
What are the key properties of 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one?
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one has a molecular weight of 364.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-1-(4-fluorophenyl)but-2-en-1-one is sourced from PubChem (CID 70468999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).