3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one

C21H24ClFN2O3 — CID 89053348

IUPAC3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one
SMILESNc1cc(Cl)ccc1OCCC(=O)N1CCCOC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H24ClFN2O3/c22-16-4-7-20(19(24)13-16)28-11-8-21(26)25-9-1-10-27-18(14-25)12-15-2-5-17(23)6-3-15/h2-7,13,18H,1,8-12,14,24H2
InChIKeyUOCICSBGGZVLIN-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.69
Rot. Bonds6

About 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one

3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 89053348) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one
PubChem CID89053348
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one
SMILESNc1cc(Cl)ccc1OCCC(=O)N1CCCOC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H24ClFN2O3/c22-16-4-7-20(19(24)13-16)28-11-8-21(26)25-9-1-10-27-18(14-25)12-15-2-5-17(23)6-3-15/h2-7,13,18H,1,8-12,14,24H2
InChIKeyUOCICSBGGZVLIN-UHFFFAOYSA-N
XLogP3.69
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propanamide
CID 59393936
1-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 45174765
3-(4-fluorophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81209418
1-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]ethanone
CID 102604185
3-(2-aminophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107211694
1-[2-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 45215299
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]propan-1-one
CID 45209998
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
CID 166254986
4-[3-(2-aminophenoxy)propanoyl]morpholine-2-carbonitrile
CID 79663625
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
CID 125146834
2-(4-chlorophenoxy)-1-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46041076

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one (CID 89053348) is 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one is Nc1cc(Cl)ccc1OCCC(=O)N1CCCOC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is UOCICSBGGZVLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c22-16-4-7-20(19(24)13-16)28-11-8-21(26)25-9-1-10-27-18(14-25)12-15-2-5-17(23)6-3-15/h2-7,13,18H,1,8-12,14,24H2.
What are the key properties of 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one?
3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 406.89 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chlorophenoxy)-1-[2-[(4-fluorophenyl)methyl]-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 89053348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).