1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone

C24H27FN2O4 — CID 10432600

IUPAC1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
SMILESCOc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1C(C)=O
InChIInChI=1S/C24H27FN2O4/c1-16(28)20-7-5-19(15-22(20)29-2)30-13-3-10-27-11-8-17(9-12-27)24-21-6-4-18(25)14-23(21)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChIKeyXPIKLKLJSVJPIO-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.83
Rot. Bonds8

About 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone (PubChem CID 10432600) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
PubChem CID10432600
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
SMILESCOc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1C(C)=O
InChIInChI=1S/C24H27FN2O4/c1-16(28)20-7-5-19(15-22(20)29-2)30-13-3-10-27-11-8-17(9-12-27)24-21-6-4-18(25)14-23(21)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
InChIKeyXPIKLKLJSVJPIO-UHFFFAOYSA-N
XLogP4.83
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Iloperidone
CID 71360
Pf-04995274
CID 53354764
Abaperidone
CID 3037308
P-88-8991
CID 9823904
1-(4-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-hydroxyphenyl)ethanone
CID 11742411
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-oxo-4H-chromene-3-carboxylic acid
CID 9892291
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
4-[(4-{[(4-Isobutoxy-1,2-benzisoxazol-3-yl)oxy]methyl}piperidin-1-yl)methyl]tetrahydro-2H-pyran-4-ol
CID 53357029
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
8-Chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one
CID 57334553
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone (CID 10432600) is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone is COc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1C(C)=O.
What is the InChIKey of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
The InChIKey is XPIKLKLJSVJPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-16(28)20-7-5-19(15-22(20)29-2)30-13-3-10-27-11-8-17(9-12-27)24-21-6-4-18(25)14-23(21)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone?
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone has a molecular weight of 426.49 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone is sourced from PubChem (CID 10432600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).