2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone

C13H15ClFNO2 — CID 166410704

IUPAC2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(CCl)N1CCOCCC1c1ccc(F)cc1
InChIInChI=1S/C13H15ClFNO2/c14-9-13(17)16-6-8-18-7-5-12(16)10-1-3-11(15)4-2-10/h1-4,12H,5-9H2
InChIKeyZIRPZDFKVCYOQN-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.35
Rot. Bonds2

About 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone

2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 166410704) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID166410704
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(CCl)N1CCOCCC1c1ccc(F)cc1
InChIInChI=1S/C13H15ClFNO2/c14-9-13(17)16-6-8-18-7-5-12(16)10-1-3-11(15)4-2-10/h1-4,12H,5-9H2
InChIKeyZIRPZDFKVCYOQN-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 110663846
(2R)-2-(4-fluorophenyl)-N-[1-(morpholin-4-ylmethyl)cyclohexyl]azetidine-1-carboxamide
CID 125438422
1-[3-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 110663815
1-[3-(4-fluorophenyl)morpholin-4-yl]-2-(2-methylphenyl)ethanone
CID 110663868
2-(2-fluorophenoxy)-1-[3-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 110663877
2-[2-[3-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110663852
2-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone;hydrochloride
CID 119338691
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
CID 97184917
1-[3-(4-fluorophenyl)morpholin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 110663863
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
2-(cyclopropylmethylsulfanyl)-1-[2-(4-fluorophenyl)azetidin-1-yl]ethanone
CID 135105038

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone (CID 166410704) is 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone is O=C(CCl)N1CCOCCC1c1ccc(F)cc1.
What is the InChIKey of 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is ZIRPZDFKVCYOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-9-13(17)16-6-8-18-7-5-12(16)10-1-3-11(15)4-2-10/h1-4,12H,5-9H2.
What are the key properties of 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone?
2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 271.72 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 166410704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).