6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole

C25H28FN3O — CID 46834753

IUPAC6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCCn4ccc5ccccc54)CC3)noc2c1
InChIInChI=1S/C25H28FN3O/c26-21-8-9-22-24(18-21)30-27-25(22)20-10-15-28(16-11-20)13-4-1-5-14-29-17-12-19-6-2-3-7-23(19)29/h2-3,6-9,12,17-18,20H,1,4-5,10-11,13-16H2
InChIKeyWSKSSKBZWRSEFI-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.97
Rot. Bonds7

About 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole (PubChem CID 46834753) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole
PubChem CID46834753
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCCCn4ccc5ccccc54)CC3)noc2c1
InChIInChI=1S/C25H28FN3O/c26-21-8-9-22-24(18-21)30-27-25(22)20-10-15-28(16-11-20)13-4-1-5-14-29-17-12-19-6-2-3-7-23(19)29/h2-3,6-9,12,17-18,20H,1,4-5,10-11,13-16H2
InChIKeyWSKSSKBZWRSEFI-UHFFFAOYSA-N
XLogP5.97
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.97
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-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole (CID 46834753) is 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCCCn4ccc5ccccc54)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is WSKSSKBZWRSEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c26-21-8-9-22-24(18-21)30-27-25(22)20-10-15-28(16-11-20)13-4-1-5-14-29-17-12-19-6-2-3-7-23(19)29/h2-3,6-9,12,17-18,20H,1,4-5,10-11,13-16H2.
What are the key properties of 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 405.52 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 46834753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).