2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile

C27H30N4O3 — CID 70160966

IUPAC2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(C)(O)c4cnc[nH]4)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C27H30N4O3/c1-4-27(12-5-6-13-31(3)25(27)32)21-8-7-9-22(14-21)34-23-15-20(11-10-19(23)16-28)26(2,33)24-17-29-18-30-24/h7-11,14-15,17-18,33H,4-6,12-13H2,1-3H3,(H,29,30)
InChIKeyVNEBEOUYBFFZGH-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.62
Rot. Bonds6

About 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile

2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile (PubChem CID 70160966) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile
PubChem CID70160966
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(C)(O)c4cnc[nH]4)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C27H30N4O3/c1-4-27(12-5-6-13-31(3)25(27)32)21-8-7-9-22(14-21)34-23-15-20(11-10-19(23)16-28)26(2,33)24-17-29-18-30-24/h7-11,14-15,17-18,33H,4-6,12-13H2,1-3H3,(H,29,30)
InChIKeyVNEBEOUYBFFZGH-UHFFFAOYSA-N
XLogP4.62
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile (CID 70160966) is 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile is CCC1(c2cccc(Oc3cc(C(C)(O)c4cnc[nH]4)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-1-(1H-imidazol-5-yl)ethyl]benzonitrile?
The InChIKey is VNEBEOUYBFFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-27(12-5-6-13-31(3)25(27)32)21-8-7-9-22(14-21)34-23-15-20(11-10-19(23)16-28)26(2,33)24-17-29-18-30-24/h7-11,14-15,17-18,33H,4-6,12-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile?
2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[1-hydroxy-1-(1H-imidazol-5-yl)ethyl]benzonitrile has a molecular weight of 458.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-1-(1H-imidazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 70160966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).