1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione

C20H20ClFN2O3 — CID 3970669

IUPAC1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione
SMILESO=C(c1ccc(F)cc1)C(C(=O)N1CCCCCC1)n1cc(Cl)ccc1=O
InChIInChI=1S/C20H20ClFN2O3/c21-15-7-10-17(25)24(13-15)18(19(26)14-5-8-16(22)9-6-14)20(27)23-11-3-1-2-4-12-23/h5-10,13,18H,1-4,11-12H2
InChIKeyKOVDZVSZDCNGGM-UHFFFAOYSA-N
MW390.84 g/mol
LogP3.47
Rot. Bonds4

About 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione

1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione (PubChem CID 3970669) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione
PubChem CID3970669
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione
SMILESO=C(c1ccc(F)cc1)C(C(=O)N1CCCCCC1)n1cc(Cl)ccc1=O
InChIInChI=1S/C20H20ClFN2O3/c21-15-7-10-17(25)24(13-15)18(19(26)14-5-8-16(22)9-6-14)20(27)23-11-3-1-2-4-12-23/h5-10,13,18H,1-4,11-12H2
InChIKeyKOVDZVSZDCNGGM-UHFFFAOYSA-N
XLogP3.47
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione with MolForge

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Related Compounds

(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-piperidin-1-ylpropane-1,3-dione
CID 7317693
2-(5-chloro-2-oxo-1-pyridinyl)-1-(4-fluorophenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-yl]propane-1,3-dione
CID 3631498
2-(5-chloro-2-oxo-1-pyridinyl)-1-phenyl-3-piperidin-1-ylpropane-1,3-dione
CID 3519572
2-(5-bromo-2-oxo-1-pyridinyl)-1-(4-bromophenyl)-3-piperidin-1-ylpropane-1,3-dione
CID 5045047
(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
CID 30884834
1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
CID 4272991
N-benzyl-1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-ethylpiperidine-4-carboxamide
CID 3906182
[1-(4-fluorophenyl)-1,3-dioxo-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 87424149
3-[[(2S)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-3-oxopropanoyl]amino]propyl-diethylazanium
CID 7233778
(2R)-2-(5-chloro-2-oxo-1-pyridinyl)-N-cyclohexyl-3-oxo-3-phenylpropanamide
CID 7277060
1-[2-(5-chloro-2-oxo-1-pyridinyl)-3-oxo-3-phenylpropanoyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 3672824
2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 3160495

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione?
The IUPAC name of 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione (CID 3970669) is 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione is O=C(c1ccc(F)cc1)C(C(=O)N1CCCCCC1)n1cc(Cl)ccc1=O.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione?
The InChIKey is KOVDZVSZDCNGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c21-15-7-10-17(25)24(13-15)18(19(26)14-5-8-16(22)9-6-14)20(27)23-11-3-1-2-4-12-23/h5-10,13,18H,1-4,11-12H2.
What are the key properties of 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione?
1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione has a molecular weight of 390.84 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5-chloro-2-oxo-1-pyridinyl)-3-(4-fluorophenyl)propane-1,3-dione is sourced from PubChem (CID 3970669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).