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

C29H28FN3O3 — CID 122196381

IUPAC3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C29H28FN3O3/c30-22-8-11-24-27(19-22)36-32-29(24)21-12-15-33(16-13-21)14-3-17-34-23-9-6-20(7-10-23)18-28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,19,21H,3,12-18H2
InChIKeyDRXDGURYDDKZLG-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.35
Rot. Bonds8

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

3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 122196381) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID122196381
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIInChI=1S/C29H28FN3O3/c30-22-8-11-24-27(19-22)36-32-29(24)21-12-15-33(16-13-21)14-3-17-34-23-9-6-20(7-10-23)18-28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,19,21H,3,12-18H2
InChIKeyDRXDGURYDDKZLG-UHFFFAOYSA-N
XLogP6.35
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.35
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-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 122196381) is 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1.
What is the InChIKey of 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is DRXDGURYDDKZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c30-22-8-11-24-27(19-22)36-32-29(24)21-12-15-33(16-13-21)14-3-17-34-23-9-6-20(7-10-23)18-28-31-25-4-1-2-5-26(25)35-28/h1-2,4-11,19,21H,3,12-18H2.
What are the key properties of 3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-[4-(1,3-benzoxazol-2-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 485.56 g/mol, XLogP of 6.35, 8 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-ylmethyl)phenoxy]propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 122196381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).