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

C20H24FN3O — CID 141322820

IUPAC6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCn4cccc4)CC3)noc2c1
InChIInChI=1S/C20H24FN3O/c21-17-5-6-18-19(15-17)25-22-20(18)16-7-13-24(14-8-16)12-4-3-11-23-9-1-2-10-23/h1-2,5-6,9-10,15-16H,3-4,7-8,11-14H2
InChIKeyQFNBDFPULVACPL-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.43
Rot. Bonds6

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

6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 141322820) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
PubChem CID141322820
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCn4cccc4)CC3)noc2c1
InChIInChI=1S/C20H24FN3O/c21-17-5-6-18-19(15-17)25-22-20(18)16-7-13-24(14-8-16)12-4-3-11-23-9-1-2-10-23/h1-2,5-6,9-10,15-16H,3-4,7-8,11-14H2
InChIKeyQFNBDFPULVACPL-UHFFFAOYSA-N
XLogP4.43
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole (CID 141322820) is 6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCCn4cccc4)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is QFNBDFPULVACPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c21-17-5-6-18-19(15-17)25-22-20(18)16-7-13-24(14-8-16)12-4-3-11-23-9-1-2-10-23/h1-2,5-6,9-10,15-16H,3-4,7-8,11-14H2.
What are the key properties of 6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 341.43 g/mol, XLogP of 4.43, 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-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 141322820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).