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

C28H26FN3O3 — CID 122196373

IUPAC3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C28H26FN3O3/c29-21-8-11-23-26(18-21)35-31-27(23)19-12-15-32(16-13-19)14-3-17-33-22-9-6-20(7-10-22)28-30-24-4-1-2-5-25(24)34-28/h1-2,4-11,18-19H,3,12-17H2
InChIKeyLKVJROOIPKZVDQ-UHFFFAOYSA-N
MW471.53 g/mol
LogP6.42
Rot. Bonds7

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

3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196373) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196373
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C28H26FN3O3/c29-21-8-11-23-26(18-21)35-31-27(23)19-12-15-32(16-13-19)14-3-17-33-22-9-6-20(7-10-22)28-30-24-4-1-2-5-25(24)34-28/h1-2,4-11,18-19H,3,12-17H2
InChIKeyLKVJROOIPKZVDQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196373) is 3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1.
What is the InChIKey of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is LKVJROOIPKZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c29-21-8-11-23-26(18-21)35-31-27(23)19-12-15-32(16-13-19)14-3-17-33-22-9-6-20(7-10-22)28-30-24-4-1-2-5-25(24)34-28/h1-2,4-11,18-19H,3,12-17H2.
What are the key properties of 3-[1-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[4-(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-[4-(1,3-benzoxazol-2-yl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).