6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole

C25H25FN2O3 — CID 70244236

IUPAC6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOc1ccc2ccc(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1
InChIInChI=1S/C25H25FN2O3/c1-29-21-5-2-17-3-6-22(15-19(17)14-21)30-13-12-28-10-8-18(9-11-28)25-23-7-4-20(26)16-24(23)31-27-25/h2-7,14-16,18H,8-13H2,1H3
InChIKeyWEWCPXOAFIJPLV-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.39
Rot. Bonds6

About 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 70244236) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID70244236
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCOc1ccc2ccc(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1
InChIInChI=1S/C25H25FN2O3/c1-29-21-5-2-17-3-6-22(15-19(17)14-21)30-13-12-28-10-8-18(9-11-28)25-23-7-4-20(26)16-24(23)31-27-25/h2-7,14-16,18H,8-13H2,1H3
InChIKeyWEWCPXOAFIJPLV-UHFFFAOYSA-N
XLogP5.39
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole (CID 70244236) is 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole is COc1ccc2ccc(OCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2c1.
What is the InChIKey of 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is WEWCPXOAFIJPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-29-21-5-2-17-3-6-22(15-19(17)14-21)30-13-12-28-10-8-18(9-11-28)25-23-7-4-20(26)16-24(23)31-27-25/h2-7,14-16,18H,8-13H2,1H3.
What are the key properties of 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 420.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 70244236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).