2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile

C20H26FN3O — CID 154786225

IUPAC2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
SMILESCC(=O)N1CCC(C2CCCN(c3cccc(F)c3C#N)CC2)CC1
InChIInChI=1S/C20H26FN3O/c1-15(25)23-11-7-17(8-12-23)16-4-3-10-24(13-9-16)20-6-2-5-19(21)18(20)14-22/h2,5-6,16-17H,3-4,7-13H2,1H3
InChIKeyXWTUCOYQDGLEQD-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.56
Rot. Bonds2

About 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile

2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile (PubChem CID 154786225) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
PubChem CID154786225
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
SMILESCC(=O)N1CCC(C2CCCN(c3cccc(F)c3C#N)CC2)CC1
InChIInChI=1S/C20H26FN3O/c1-15(25)23-11-7-17(8-12-23)16-4-3-10-24(13-9-16)20-6-2-5-19(21)18(20)14-22/h2,5-6,16-17H,3-4,7-13H2,1H3
InChIKeyXWTUCOYQDGLEQD-UHFFFAOYSA-N
XLogP3.56
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile (CID 154786225) is 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile is CC(=O)N1CCC(C2CCCN(c3cccc(F)c3C#N)CC2)CC1.
What is the InChIKey of 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile?
The InChIKey is XWTUCOYQDGLEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-15(25)23-11-7-17(8-12-23)16-4-3-10-24(13-9-16)20-6-2-5-19(21)18(20)14-22/h2,5-6,16-17H,3-4,7-13H2,1H3.
What are the key properties of 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile?
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile has a molecular weight of 343.45 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 154786225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).