4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one

C22H24ClFN2O3 — CID 78898723

IUPAC4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H24ClFN2O3/c23-17-8-10-18(11-9-17)29-16-3-7-21(27)25-12-4-13-26(15-14-25)22(28)19-5-1-2-6-20(19)24/h1-2,5-6,8-11H,3-4,7,12-16H2
InChIKeyUMCPHJVCZHIXBH-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.01
Rot. Bonds6

About 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one

4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 78898723) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID78898723
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H24ClFN2O3/c23-17-8-10-18(11-9-17)29-16-3-7-21(27)25-12-4-13-26(15-14-25)22(28)19-5-1-2-6-20(19)24/h1-2,5-6,8-11H,3-4,7,12-16H2
InChIKeyUMCPHJVCZHIXBH-UHFFFAOYSA-N
XLogP4.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 78898605
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
4-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
CID 108536244

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 78898723) is 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one is O=C(CCCOc1ccc(Cl)cc1)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is UMCPHJVCZHIXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c23-17-8-10-18(11-9-17)29-16-3-7-21(27)25-12-4-13-26(15-14-25)22(28)19-5-1-2-6-20(19)24/h1-2,5-6,8-11H,3-4,7,12-16H2.
What are the key properties of 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 418.90 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 78898723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).