azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone

C20H23NO2 — CID 55334830

IUPACazepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
SMILESO=C(c1ccc(COc2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C20H23NO2/c22-20(21-14-6-1-2-7-15-21)18-12-10-17(11-13-18)16-23-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-16H2
InChIKeyCAFLJBZAKGECAR-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.28
Rot. Bonds4

About azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone

azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone (PubChem CID 55334830) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
PubChem CID55334830
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameazepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
SMILESO=C(c1ccc(COc2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C20H23NO2/c22-20(21-14-6-1-2-7-15-21)18-12-10-17(11-13-18)16-23-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-16H2
InChIKeyCAFLJBZAKGECAR-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone (CID 55334830) is azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone is O=C(c1ccc(COc2ccccc2)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone?
The InChIKey is CAFLJBZAKGECAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c22-20(21-14-6-1-2-7-15-21)18-12-10-17(11-13-18)16-23-19-8-4-3-5-9-19/h3-5,8-13H,1-2,6-7,14-16H2.
What are the key properties of azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone?
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone has a molecular weight of 309.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone is sourced from PubChem (CID 55334830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).