3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C28H26FN3O3 — CID 122196380

IUPAC3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4cccc(-c5nc6ccccc6o5)c4)CC3)noc2c1
InChIInChI=1S/C28H26FN3O3/c29-21-9-10-23-26(18-21)35-31-27(23)19-11-14-32(15-12-19)13-4-16-33-22-6-3-5-20(17-22)28-30-24-7-1-2-8-25(24)34-28/h1-3,5-10,17-19H,4,11-16H2
InChIKeyNBVRWKVJYNXODW-UHFFFAOYSA-N
MW471.53 g/mol
LogP6.42
Rot. Bonds7

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

3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196380) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196380
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4cccc(-c5nc6ccccc6o5)c4)CC3)noc2c1
InChIInChI=1S/C28H26FN3O3/c29-21-9-10-23-26(18-21)35-31-27(23)19-11-14-32(15-12-19)13-4-16-33-22-6-3-5-20(17-22)28-30-24-7-1-2-8-25(24)34-28/h1-3,5-10,17-19H,4,11-16H2
InChIKeyNBVRWKVJYNXODW-UHFFFAOYSA-N
XLogP6.42
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196380) is 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4cccc(-c5nc6ccccc6o5)c4)CC3)noc2c1.
What is the InChIKey of 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is NBVRWKVJYNXODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c29-21-9-10-23-26(18-21)35-31-27(23)19-11-14-32(15-12-19)13-4-16-33-22-6-3-5-20(17-22)28-30-24-7-1-2-8-25(24)34-28/h1-3,5-10,17-19H,4,11-16H2.
What are the key properties of 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 471.53 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).