1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one

C13H14Cl2N2O3 — CID 62047124

IUPAC1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1c(Cl)cc(C(=O)N2CCNC(=O)CC2)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-20-12-9(14)6-8(7-10(12)15)13(19)17-4-2-11(18)16-3-5-17/h6-7H,2-5H2,1H3,(H,16,18)
InChIKeyGGGVUKNBKXUURA-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.96
Rot. Bonds2

About 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one

1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one (PubChem CID 62047124) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
PubChem CID62047124
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1c(Cl)cc(C(=O)N2CCNC(=O)CC2)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-20-12-9(14)6-8(7-10(12)15)13(19)17-4-2-11(18)16-3-5-17/h6-7H,2-5H2,1H3,(H,16,18)
InChIKeyGGGVUKNBKXUURA-UHFFFAOYSA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
CID 110727928
4-(3,5-dichloro-4-methoxybenzoyl)piperazine-2,6-dione
CID 66083921
4-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)piperazin-2-one
CID 31095582
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 62045064
1-(4-chloro-1-methylpyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 62046944
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one (CID 62047124) is 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one is COc1c(Cl)cc(C(=O)N2CCNC(=O)CC2)cc1Cl.
What is the InChIKey of 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one?
The InChIKey is GGGVUKNBKXUURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-20-12-9(14)6-8(7-10(12)15)13(19)17-4-2-11(18)16-3-5-17/h6-7H,2-5H2,1H3,(H,16,18).
What are the key properties of 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one?
1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one has a molecular weight of 317.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62047124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).