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

C22H31ClN2O3 — CID 108546184

IUPAC1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C22H31ClN2O3/c1-28-20-10-9-18(23)16-19(20)22(27)25-13-5-12-24(14-15-25)21(26)11-8-17-6-3-2-4-7-17/h9-10,16-17H,2-8,11-15H2,1H3
InChIKeyRXIRVZJUPIHXOQ-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.38
Rot. Bonds5

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

1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 108546184) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
PubChem CID108546184
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C22H31ClN2O3/c1-28-20-10-9-18(23)16-19(20)22(27)25-13-5-12-24(14-15-25)21(26)11-8-17-6-3-2-4-7-17/h9-10,16-17H,2-8,11-15H2,1H3
InChIKeyRXIRVZJUPIHXOQ-UHFFFAOYSA-N
XLogP4.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546040
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
tert-butyl N-[2-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543115
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
3-chloro-1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568491
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
1-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108547690

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one (CID 108546184) is 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is RXIRVZJUPIHXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-28-20-10-9-18(23)16-19(20)22(27)25-13-5-12-24(14-15-25)21(26)11-8-17-6-3-2-4-7-17/h9-10,16-17H,2-8,11-15H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one?
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 406.95 g/mol, XLogP of 4.38, 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-cyclohexylpropan-1-one is sourced from PubChem (CID 108546184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).