[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C20H22FN3O — CID 138807579

IUPAC[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCN(C/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O/c21-19-8-6-17(7-9-19)4-2-11-23-12-3-13-24(15-14-23)20(25)18-5-1-10-22-16-18/h1-2,4-10,16H,3,11-15H2/b4-2+
InChIKeyPOWGRLWKHUNODD-DUXPYHPUSA-N
MW339.41 g/mol
LogP3.08
Rot. Bonds4

About [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 138807579) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID138807579
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCCN(C/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O/c21-19-8-6-17(7-9-19)4-2-11-23-12-3-13-24(15-14-23)20(25)18-5-1-10-22-16-18/h1-2,4-10,16H,3,11-15H2/b4-2+
InChIKeyPOWGRLWKHUNODD-DUXPYHPUSA-N
XLogP3.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 2058853
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491
(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 171146734
(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 138809918
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
(E)-3-(2-fluorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108924503
[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876
(2,2-difluoro-1,3-benzodioxol-5-yl)-[4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazin-1-yl]methanone
CID 172550048
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 138807579) is [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCCN(C/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is POWGRLWKHUNODD-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-19-8-6-17(7-9-19)4-2-11-23-12-3-13-24(15-14-23)20(25)18-5-1-10-22-16-18/h1-2,4-10,16H,3,11-15H2/b4-2+.
What are the key properties of [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 339.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 138807579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).