5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole

C22H25FN2O3 — CID 140972227

IUPAC5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOc1ccccc1OCCCN1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C22H25FN2O3/c1-26-20-5-2-3-6-21(20)27-14-4-11-25-12-9-16(10-13-25)22-18-15-17(23)7-8-19(18)28-24-22/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyPUARYMBCGYIYAA-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.62
Rot. Bonds7

About 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole

5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 140972227) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID140972227
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOc1ccccc1OCCCN1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C22H25FN2O3/c1-26-20-5-2-3-6-21(20)27-14-4-11-25-12-9-16(10-13-25)22-18-15-17(23)7-8-19(18)28-24-22/h2-3,5-8,15-16H,4,9-14H2,1H3
InChIKeyPUARYMBCGYIYAA-UHFFFAOYSA-N
XLogP4.62
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.62
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 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole (CID 140972227) is 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole is COc1ccccc1OCCCN1CCC(c2noc3ccc(F)cc23)CC1.
What is the InChIKey of 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is PUARYMBCGYIYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-26-20-5-2-3-6-21(20)27-14-4-11-25-12-9-16(10-13-25)22-18-15-17(23)7-8-19(18)28-24-22/h2-3,5-8,15-16H,4,9-14H2,1H3.
What are the key properties of 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole?
5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 384.45 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 140972227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).