1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one

C21H22F2N2O3 — CID 167920139

IUPAC1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
SMILESCC(Oc1ccc(F)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F2N2O3/c1-15(28-19-9-7-18(23)8-10-19)20(26)24-11-2-12-25(14-13-24)21(27)16-3-5-17(22)6-4-16/h3-10,15H,2,11-14H2,1H3
InChIKeyJGACASVOBWDLPX-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.11
Rot. Bonds4

About 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one (PubChem CID 167920139) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
PubChem CID167920139
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
SMILESCC(Oc1ccc(F)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22F2N2O3/c1-15(28-19-9-7-18(23)8-10-19)20(26)24-11-2-12-25(14-13-24)21(27)16-3-5-17(22)6-4-16/h3-10,15H,2,11-14H2,1H3
InChIKeyJGACASVOBWDLPX-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738
2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 17165814
2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 167930593
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534667
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one (CID 167920139) is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one is CC(Oc1ccc(F)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one?
The InChIKey is JGACASVOBWDLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-15(28-19-9-7-18(23)8-10-19)20(26)24-11-2-12-25(14-13-24)21(27)16-3-5-17(22)6-4-16/h3-10,15H,2,11-14H2,1H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one?
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one has a molecular weight of 388.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one is sourced from PubChem (CID 167920139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).