1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C24H27ClN2O4 — CID 108546040

IUPAC1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H27ClN2O4/c1-17-4-6-18(7-5-17)21(28)9-11-23(29)26-12-3-13-27(15-14-26)24(30)20-16-19(25)8-10-22(20)31-2/h4-8,10,16H,3,9,11-15H2,1-2H3
InChIKeyJNSJCQGKCYJBKF-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.99
Rot. Bonds6

About 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 108546040) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID108546040
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C24H27ClN2O4/c1-17-4-6-18(7-5-17)21(28)9-11-23(29)26-12-3-13-27(15-14-26)24(30)20-16-19(25)8-10-22(20)31-2/h4-8,10,16H,3,9,11-15H2,1-2H3
InChIKeyJNSJCQGKCYJBKF-UHFFFAOYSA-N
XLogP3.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione 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
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]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
N-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108552045
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-cyclohexylpropan-1-one
CID 108546184
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 108546040) is 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)CCC(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is JNSJCQGKCYJBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-17-4-6-18(7-5-17)21(28)9-11-23(29)26-12-3-13-27(15-14-26)24(30)20-16-19(25)8-10-22(20)31-2/h4-8,10,16H,3,9,11-15H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 442.94 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 108546040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).