1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone

C23H25FN2O3 — CID 10453356

IUPAC1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIInChI=1S/C23H25FN2O3/c1-16(27)17-3-6-20(7-4-17)28-14-2-11-26-12-9-18(10-13-26)23-21-8-5-19(24)15-22(21)29-25-23/h3-8,15,18H,2,9-14H2,1H3
InChIKeyTWCSPZZMLVXHAF-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.82
Rot. Bonds7

About 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone (PubChem CID 10453356) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
PubChem CID10453356
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIInChI=1S/C23H25FN2O3/c1-16(27)17-3-6-20(7-4-17)28-14-2-11-26-12-9-18(10-13-26)23-21-8-5-19(24)15-22(21)29-25-23/h3-8,15,18H,2,9-14H2,1H3
InChIKeyTWCSPZZMLVXHAF-UHFFFAOYSA-N
XLogP4.82
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.82
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 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone (CID 10453356) is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1.
What is the InChIKey of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is TWCSPZZMLVXHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-16(27)17-3-6-20(7-4-17)28-14-2-11-26-12-9-18(10-13-26)23-21-8-5-19(24)15-22(21)29-25-23/h3-8,15,18H,2,9-14H2,1H3.
What are the key properties of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone?
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 396.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 10453356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).