6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole

C24H24FN3O2 — CID 67801417

IUPAC6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCCCN3CCCOc3cccc4cnccc34)noc2c1
InChIInChI=1S/C24H24FN3O2/c25-18-8-9-20-23(15-18)30-27-24(20)21-6-1-2-12-28(21)13-4-14-29-22-7-3-5-17-16-26-11-10-19(17)22/h3,5,7-11,15-16,21H,1-2,4,6,12-14H2
InChIKeyJEJMMEXLIRCJGV-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.51
Rot. Bonds6

About 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole

6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole (PubChem CID 67801417) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole
PubChem CID67801417
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCCCN3CCCOc3cccc4cnccc34)noc2c1
InChIInChI=1S/C24H24FN3O2/c25-18-8-9-20-23(15-18)30-27-24(20)21-6-1-2-12-28(21)13-4-14-29-22-7-3-5-17-16-26-11-10-19(17)22/h3,5,7-11,15-16,21H,1-2,4,6,12-14H2
InChIKeyJEJMMEXLIRCJGV-UHFFFAOYSA-N
XLogP5.51
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole (CID 67801417) is 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCCCN3CCCOc3cccc4cnccc34)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole?
The InChIKey is JEJMMEXLIRCJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c25-18-8-9-20-23(15-18)30-27-24(20)21-6-1-2-12-28(21)13-4-14-29-22-7-3-5-17-16-26-11-10-19(17)22/h3,5,7-11,15-16,21H,1-2,4,6,12-14H2.
What are the key properties of 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole?
6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole has a molecular weight of 405.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(3-isoquinolin-5-yloxypropyl)piperidin-2-yl]-1,2-benzoxazole is sourced from PubChem (CID 67801417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).