azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone

C16H16Cl2N2O2 — CID 1093827

IUPACazepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCCCC1
InChIInChI=1S/C16H16Cl2N2O2/c17-11-5-6-12(13(18)9-11)15-10-14(19-22-15)16(21)20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8H2
InChIKeyQUEBCBGFFOQOQW-UHFFFAOYSA-N
MW339.22 g/mol
LogP4.66
Rot. Bonds2

About azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone

azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 1093827) has the molecular formula C16H16Cl2N2O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone
PubChem CID1093827
Molecular FormulaC16H16Cl2N2O2
Molecular Weight339.22 g/mol
Exact Mass338.06
IUPAC Nameazepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCCCC1
InChIInChI=1S/C16H16Cl2N2O2/c17-11-5-6-12(13(18)9-11)15-10-14(19-22-15)16(21)20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8H2
InChIKeyQUEBCBGFFOQOQW-UHFFFAOYSA-N
XLogP4.66
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone (CID 1093827) is azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is QUEBCBGFFOQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2/c17-11-5-6-12(13(18)9-11)15-10-14(19-22-15)16(21)20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8H2.
What are the key properties of azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone?
azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 339.22 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 1093827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).