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

C16H17ClN2O2 — CID 15997090

IUPACazepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCCC1
InChIInChI=1S/C16H17ClN2O2/c17-13-7-5-12(6-8-13)15-11-14(18-21-15)16(20)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2
InChIKeyNPALUVKHMAHNNO-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.01
Rot. Bonds2

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

azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 15997090) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone
PubChem CID15997090
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Nameazepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCCC1
InChIInChI=1S/C16H17ClN2O2/c17-13-7-5-12(6-8-13)15-11-14(18-21-15)16(20)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2
InChIKeyNPALUVKHMAHNNO-UHFFFAOYSA-N
XLogP4.01
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.01
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-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone (CID 15997090) is azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is NPALUVKHMAHNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-13-7-5-12(6-8-13)15-11-14(18-21-15)16(20)19-9-3-1-2-4-10-19/h5-8,11H,1-4,9-10H2.
What are the key properties of azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone?
azepan-1-yl-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 304.78 g/mol, XLogP of 4.01, 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-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 15997090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).