3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one

C16H19ClN2O — CID 11637867

IUPAC3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one
SMILESO=C1C=C(N2CCCCCC2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O/c17-13-5-7-14(8-6-13)19-12-15(11-16(19)20)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2
InChIKeyNIJBPICPHUQRJF-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.45
Rot. Bonds2

About 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one

3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one (PubChem CID 11637867) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one
PubChem CID11637867
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one
SMILESO=C1C=C(N2CCCCCC2)CN1c1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O/c17-13-5-7-14(8-6-13)19-12-15(11-16(19)20)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2
InChIKeyNIJBPICPHUQRJF-UHFFFAOYSA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one (CID 11637867) is 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one is O=C1C=C(N2CCCCCC2)CN1c1ccc(Cl)cc1.
What is the InChIKey of 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one?
The InChIKey is NIJBPICPHUQRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-13-5-7-14(8-6-13)19-12-15(11-16(19)20)18-9-3-1-2-4-10-18/h5-8,11H,1-4,9-10,12H2.
What are the key properties of 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one?
3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one has a molecular weight of 290.79 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(4-chlorophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 11637867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).