(E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one

C13H21FN2O — CID 141382954

IUPAC(E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CC(F)C1)N1CCCCCC1
InChIInChI=1S/C13H21FN2O/c14-12-10-15(11-12)7-5-6-13(17)16-8-3-1-2-4-9-16/h5-6,12H,1-4,7-11H2/b6-5+
InChIKeyAJXXQYAYNWQWBW-AATRIKPKSA-N
MW240.32 g/mol
LogP1.60
Rot. Bonds3

About (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one

(E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one (PubChem CID 141382954) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
PubChem CID141382954
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name(E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CC(F)C1)N1CCCCCC1
InChIInChI=1S/C13H21FN2O/c14-12-10-15(11-12)7-5-6-13(17)16-8-3-1-2-4-9-16/h5-6,12H,1-4,7-11H2/b6-5+
InChIKeyAJXXQYAYNWQWBW-AATRIKPKSA-N
XLogP1.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one (CID 141382954) is (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one is O=C(/C=C/CN1CC(F)C1)N1CCCCCC1.
What is the InChIKey of (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one?
The InChIKey is AJXXQYAYNWQWBW-AATRIKPKSA-N. The full InChI is InChI=1S/C13H21FN2O/c14-12-10-15(11-12)7-5-6-13(17)16-8-3-1-2-4-9-16/h5-6,12H,1-4,7-11H2/b6-5+.
What are the key properties of (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one?
(E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one has a molecular weight of 240.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-4-(3-fluoroazetidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 141382954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).