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

C23H27FN2O3 — CID 140530485

IUPAC6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOCc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIInChI=1S/C23H27FN2O3/c1-27-16-17-3-6-20(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,2,9-14,16H2,1H3
InChIKeyDIWDVLYCOMKFBY-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.76
Rot. Bonds8

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

6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 140530485) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID140530485
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOCc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIInChI=1S/C23H27FN2O3/c1-27-16-17-3-6-20(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,2,9-14,16H2,1H3
InChIKeyDIWDVLYCOMKFBY-UHFFFAOYSA-N
XLogP4.76
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.76
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 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole (CID 140530485) is 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole is COCc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1.
What is the InChIKey of 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is DIWDVLYCOMKFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-27-16-17-3-6-20(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,2,9-14,16H2,1H3.
What are the key properties of 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 398.48 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 140530485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).