3-chloro-1-(4-fluorobenzoyl)azepan-2-one

C13H13ClFNO2 — CID 3815001

IUPAC3-chloro-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Cl)C1=O
InChIInChI=1S/C13H13ClFNO2/c14-11-3-1-2-8-16(13(11)18)12(17)9-4-6-10(15)7-5-9/h4-7,11H,1-3,8H2
InChIKeyZDZPKOJQLFUYSO-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.59
Rot. Bonds1

About 3-chloro-1-(4-fluorobenzoyl)azepan-2-one

3-chloro-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 3815001) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 3-chloro-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-chloro-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID3815001
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name3-chloro-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Cl)C1=O
InChIInChI=1S/C13H13ClFNO2/c14-11-3-1-2-8-16(13(11)18)12(17)9-4-6-10(15)7-5-9/h4-7,11H,1-3,8H2
InChIKeyZDZPKOJQLFUYSO-UHFFFAOYSA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-fluorobenzoyl)-3-phenylsulfanylazepan-2-one
CID 727706
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-cyanobenzoate
CID 92511577
(3S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-fluorobenzoyl)azepan-2-one
CID 2091886
3-methyl-1-(4-methylbenzoyl)azepan-2-one
CID 155131408
(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
CID 7777433
[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate
CID 39903568
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-fluorobenzoyl)azepan-2-one
CID 2535034
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-(4-methylbenzoyl)benzoate
CID 16578102
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
CID 16578571
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-chloro-1-(4-fluorobenzoyl)azepan-2-one (CID 3815001) is 3-chloro-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-chloro-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-chloro-1-(4-fluorobenzoyl)azepan-2-one is O=C(c1ccc(F)cc1)N1CCCCC(Cl)C1=O.
What is the InChIKey of 3-chloro-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is ZDZPKOJQLFUYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2/c14-11-3-1-2-8-16(13(11)18)12(17)9-4-6-10(15)7-5-9/h4-7,11H,1-3,8H2.
What are the key properties of 3-chloro-1-(4-fluorobenzoyl)azepan-2-one?
3-chloro-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 269.70 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 3815001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).