6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole

C21H23FN2O2 — CID 10473320

IUPAC6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccccc4)CC3)noc2c1
InChIInChI=1S/C21H23FN2O2/c22-17-7-8-19-20(15-17)26-23-21(19)16-9-12-24(13-10-16)11-4-14-25-18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2
InChIKeyPQMOOBYYHQPYLZ-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.62
Rot. Bonds6

About 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 10473320) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole
PubChem CID10473320
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccccc4)CC3)noc2c1
InChIInChI=1S/C21H23FN2O2/c22-17-7-8-19-20(15-17)26-23-21(19)16-9-12-24(13-10-16)11-4-14-25-18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2
InChIKeyPQMOOBYYHQPYLZ-UHFFFAOYSA-N
XLogP4.62
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Iloperidone
CID 71360
Abaperidone
CID 3037308
P-88-8991
CID 9823904
Isoindoline, 8
CID 44215124
3-(4-Piperidyl)-6-fluoro-1,2-benzisoxazole
CID 849421
1-(4-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-hydroxyphenyl)ethanone
CID 11742411
Isoindoline, 12
CID 57339694
Isoindoline, 19
CID 57339700
Isoindoline, 11
CID 57339693
Isoindoline, 20
CID 57339701
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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole (CID 10473320) is 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccccc4)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is PQMOOBYYHQPYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-17-7-8-19-20(15-17)26-23-21(19)16-9-12-24(13-10-16)11-4-14-25-18-5-2-1-3-6-18/h1-3,5-8,15-16H,4,9-14H2.
What are the key properties of 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 354.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(3-phenoxypropyl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 10473320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).