5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole

C25H26FNO3 — CID 91153768

IUPAC5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole
SMILESFc1ccc(OC2c3ccccc3CCC2C2CCCOCC2)c(-c2ccno2)c1
InChIInChI=1S/C25H26FNO3/c26-19-8-10-23(22(16-19)24-11-13-27-30-24)29-25-20-6-2-1-4-17(20)7-9-21(25)18-5-3-14-28-15-12-18/h1-2,4,6,8,10-11,13,16,18,21,25H,3,5,7,9,12,14-15H2
InChIKeyHWNHULJFVOMHGZ-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.98
Rot. Bonds4

About 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole

5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole (PubChem CID 91153768) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole
PubChem CID91153768
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole
SMILESFc1ccc(OC2c3ccccc3CCC2C2CCCOCC2)c(-c2ccno2)c1
InChIInChI=1S/C25H26FNO3/c26-19-8-10-23(22(16-19)24-11-13-27-30-24)29-25-20-6-2-1-4-17(20)7-9-21(25)18-5-3-14-28-15-12-18/h1-2,4,6,8,10-11,13,16,18,21,25H,3,5,7,9,12,14-15H2
InChIKeyHWNHULJFVOMHGZ-UHFFFAOYSA-N
XLogP5.98
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole?
The IUPAC name of 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole (CID 91153768) is 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole?
The canonical SMILES for 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole is Fc1ccc(OC2c3ccccc3CCC2C2CCCOCC2)c(-c2ccno2)c1.
What is the InChIKey of 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole?
The InChIKey is HWNHULJFVOMHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3/c26-19-8-10-23(22(16-19)24-11-13-27-30-24)29-25-20-6-2-1-4-17(20)7-9-21(25)18-5-3-14-28-15-12-18/h1-2,4,6,8,10-11,13,16,18,21,25H,3,5,7,9,12,14-15H2.
What are the key properties of 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole?
5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole has a molecular weight of 407.49 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[[2-(oxepan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]-1,2-oxazole is sourced from PubChem (CID 91153768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).