3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

C25H27FN2O3 — CID 42932094

IUPAC3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCc2ncc(-c3ccccc3F)o2)cc1
InChIInChI=1S/C25H27FN2O3/c1-30-19-12-10-18(11-13-19)22-9-3-2-6-16-28(22)25(29)15-14-24-27-17-23(31-24)20-7-4-5-8-21(20)26/h4-5,7-8,10-13,17,22H,2-3,6,9,14-16H2,1H3
InChIKeyUTEYOSOHIFNLEE-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.57
Rot. Bonds6

About 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (PubChem CID 42932094) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
PubChem CID42932094
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCc2ncc(-c3ccccc3F)o2)cc1
InChIInChI=1S/C25H27FN2O3/c1-30-19-12-10-18(11-13-19)22-9-3-2-6-16-28(22)25(29)15-14-24-27-17-23(31-24)20-7-4-5-8-21(20)26/h4-5,7-8,10-13,17,22H,2-3,6,9,14-16H2,1H3
InChIKeyUTEYOSOHIFNLEE-UHFFFAOYSA-N
XLogP5.57
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (CID 42932094) is 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is COc1ccc(C2CCCCCN2C(=O)CCc2ncc(-c3ccccc3F)o2)cc1.
What is the InChIKey of 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The InChIKey is UTEYOSOHIFNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-30-19-12-10-18(11-13-19)22-9-3-2-6-16-28(22)25(29)15-14-24-27-17-23(31-24)20-7-4-5-8-21(20)26/h4-5,7-8,10-13,17,22H,2-3,6,9,14-16H2,1H3.
What are the key properties of 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one has a molecular weight of 422.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 42932094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).