1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one

C22H24Cl2N2O3 — CID 108546190

IUPAC1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24Cl2N2O3/c1-29-20-9-8-18(24)15-19(20)22(28)26-12-2-11-25(13-14-26)21(27)10-5-16-3-6-17(23)7-4-16/h3-4,6-9,15H,2,5,10-14H2,1H3
InChIKeyDBPAJRCWVPLHQI-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.31
Rot. Bonds5

About 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one

1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 108546190) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID108546190
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24Cl2N2O3/c1-29-20-9-8-18(24)15-19(20)22(28)26-12-2-11-25(13-14-26)21(27)10-5-16-3-6-17(23)7-4-16/h3-4,6-9,15H,2,5,10-14H2,1H3
InChIKeyDBPAJRCWVPLHQI-UHFFFAOYSA-N
XLogP4.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one with MolForge

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Related Compounds

1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546040
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108546184
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 108546190) is 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is DBPAJRCWVPLHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-29-20-9-8-18(24)15-19(20)22(28)26-12-2-11-25(13-14-26)21(27)10-5-16-3-6-17(23)7-4-16/h3-4,6-9,15H,2,5,10-14H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one?
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 435.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 108546190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).