5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one

C22H23FN2O3 — CID 10022781

IUPAC5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H23FN2O3/c23-16-2-3-17-20(13-16)28-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-19-18(22(15)26)8-12-27-19/h2-3,8,12-15H,1,4-7,9-11H2
InChIKeyQKOGDLJCRXBSED-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.57
Rot. Bonds4

About 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one

5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 10022781) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID10022781
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H23FN2O3/c23-16-2-3-17-20(13-16)28-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-19-18(22(15)26)8-12-27-19/h2-3,8,12-15H,1,4-7,9-11H2
InChIKeyQKOGDLJCRXBSED-UHFFFAOYSA-N
XLogP4.57
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

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Related Compounds

Iloperidone
CID 71360
Abaperidone
CID 3037308
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-oxo-4H-chromene-3-carboxylic acid
CID 9892291
(NZ)-N-[1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethylidene]hydroxylamine
CID 21960086
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxymethyl-chromen-4-one
CID 9804562
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-chromen-4-one
CID 9823559
7-[3-[4-(6-Fluorobenzo[d]isoxazole-3-yl)piperidin-1-yl]propoxy]-3-formyl-chromen-4-one
CID 9933466
3-{1-[3-(4-Ethyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-6-fluoro-benzo[d]isoxazole
CID 9979063
6-Fluoro-3-{1-[3-(4-isopropenyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-benzo[d]isoxazole
CID 10002473
Desfluoro Iloperidone (Impurity)
CID 10024423
1-(3-Ethoxy-4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-ethanone
CID 10026262
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-pentan-1-one
CID 10027633

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 10022781) is 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is QKOGDLJCRXBSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c23-16-2-3-17-20(13-16)28-24-21(17)14-5-9-25(10-6-14)11-7-15-1-4-19-18(22(15)26)8-12-27-19/h2-3,8,12-15H,1,4-7,9-11H2.
What are the key properties of 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one?
5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 382.44 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 10022781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).