1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one

C21H21Cl2FN2O3 — CID 108546756

IUPAC1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H21Cl2FN2O3/c1-14(29-16-8-6-15(22)7-9-16)20(27)25-10-3-11-26(13-12-25)21(28)19-17(23)4-2-5-18(19)24/h2,4-9,14H,3,10-13H2,1H3
InChIKeyXAGRDZVEUGUYEQ-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.27
Rot. Bonds4

About 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one

1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one (PubChem CID 108546756) has the molecular formula C21H21Cl2FN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
PubChem CID108546756
Molecular FormulaC21H21Cl2FN2O3
Molecular Weight439.31 g/mol
Exact Mass438.09
IUPAC Name1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H21Cl2FN2O3/c1-14(29-16-8-6-15(22)7-9-16)20(27)25-10-3-11-26(13-12-25)21(28)19-17(23)4-2-5-18(19)24/h2,4-9,14H,3,10-13H2,1H3
InChIKeyXAGRDZVEUGUYEQ-UHFFFAOYSA-N
XLogP4.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544923
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
2-(4-chlorophenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108546749
(2R)-2-(4-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 40697011
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108545500
2-(4-chlorophenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108535959
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one?
The IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one (CID 108546756) is 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one is CC(Oc1ccc(Cl)cc1)C(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one?
The InChIKey is XAGRDZVEUGUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O3/c1-14(29-16-8-6-15(22)7-9-16)20(27)25-10-3-11-26(13-12-25)21(28)19-17(23)4-2-5-18(19)24/h2,4-9,14H,3,10-13H2,1H3.
What are the key properties of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one?
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one has a molecular weight of 439.31 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one is sourced from PubChem (CID 108546756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).