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

C24H26FN3O — CID 46830411

IUPAC6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCn4ccc5ccccc54)CC3)noc2c1
InChIInChI=1S/C24H26FN3O/c25-20-7-8-21-23(17-20)29-26-24(21)19-9-14-27(15-10-19)12-3-4-13-28-16-11-18-5-1-2-6-22(18)28/h1-2,5-8,11,16-17,19H,3-4,9-10,12-15H2
InChIKeyGUKWBESZOZALAD-UHFFFAOYSA-N
MW391.49 g/mol
LogP5.58
Rot. Bonds6

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

6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 46830411) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is 6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
PubChem CID46830411
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCn4ccc5ccccc54)CC3)noc2c1
InChIInChI=1S/C24H26FN3O/c25-20-7-8-21-23(17-20)29-26-24(21)19-9-14-27(15-10-19)12-3-4-13-28-16-11-18-5-1-2-6-22(18)28/h1-2,5-8,11,16-17,19H,3-4,9-10,12-15H2
InChIKeyGUKWBESZOZALAD-UHFFFAOYSA-N
XLogP5.58
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 55.58
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-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole (CID 46830411) is 6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCCn4ccc5ccccc54)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is GUKWBESZOZALAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c25-20-7-8-21-23(17-20)29-26-24(21)19-9-14-27(15-10-19)12-3-4-13-28-16-11-18-5-1-2-6-22(18)28/h1-2,5-8,11,16-17,19H,3-4,9-10,12-15H2.
What are the key properties of 6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 391.49 g/mol, XLogP of 5.58, 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-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 46830411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).