2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile

C28H32N4O3 — CID 68747768

IUPAC2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(O)Cc4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C28H32N4O3/c1-4-28(12-5-6-13-31(2)27(28)34)22-8-7-9-24(15-22)35-26-14-20(10-11-21(26)17-29)25(33)16-23-18-30-19-32(23)3/h7-11,14-15,18-19,25,33H,4-6,12-13,16H2,1-3H3
InChIKeyMWJXYXFGXDALGC-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.65
Rot. Bonds7

About 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile

2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile (PubChem CID 68747768) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile
PubChem CID68747768
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(O)Cc4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C28H32N4O3/c1-4-28(12-5-6-13-31(2)27(28)34)22-8-7-9-24(15-22)35-26-14-20(10-11-21(26)17-29)25(33)16-23-18-30-19-32(23)3/h7-11,14-15,18-19,25,33H,4-6,12-13,16H2,1-3H3
InChIKeyMWJXYXFGXDALGC-UHFFFAOYSA-N
XLogP4.65
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile?
The IUPAC name of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile (CID 68747768) is 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile?
The canonical SMILES for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile is CCC1(c2cccc(Oc3cc(C(O)Cc4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O.
What is the InChIKey of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile?
The InChIKey is MWJXYXFGXDALGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-4-28(12-5-6-13-31(2)27(28)34)22-8-7-9-24(15-22)35-26-14-20(10-11-21(26)17-29)25(33)16-23-18-30-19-32(23)3/h7-11,14-15,18-19,25,33H,4-6,12-13,16H2,1-3H3.
What are the key properties of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile?
2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile has a molecular weight of 472.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-2-(3-methylimidazol-4-yl)ethyl]benzonitrile is sourced from PubChem (CID 68747768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).