1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one

C14H18N2O4 — CID 60707925

IUPAC1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1cccc(C(=O)N2CCNC(=O)CC2)c1OC
InChIInChI=1S/C14H18N2O4/c1-19-11-5-3-4-10(13(11)20-2)14(18)16-8-6-12(17)15-7-9-16/h3-5H,6-9H2,1-2H3,(H,15,17)
InChIKeyOZNFXGQAPKNEKV-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.67
Rot. Bonds3

About 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one

1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one (PubChem CID 60707925) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
PubChem CID60707925
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
SMILESCOc1cccc(C(=O)N2CCNC(=O)CC2)c1OC
InChIInChI=1S/C14H18N2O4/c1-19-11-5-3-4-10(13(11)20-2)14(18)16-8-6-12(17)15-7-9-16/h3-5H,6-9H2,1-2H3,(H,15,17)
InChIKeyOZNFXGQAPKNEKV-UHFFFAOYSA-N
XLogP0.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dimethoxybenzoyl)-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

4-(2,3,4-trimethoxybenzoyl)piperazin-2-one
CID 31096069
1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
CID 110727928
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
CID 163403651
CID 163403651
3-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160226
1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
CID 62047124
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
(2,3-dimethoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999366
1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230387
1-(2-fluoropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 114037699
N-[(3-methoxy-2-propoxyphenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 122572832

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one (CID 60707925) is 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one is COc1cccc(C(=O)N2CCNC(=O)CC2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one?
The InChIKey is OZNFXGQAPKNEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-19-11-5-3-4-10(13(11)20-2)14(18)16-8-6-12(17)15-7-9-16/h3-5H,6-9H2,1-2H3,(H,15,17).
What are the key properties of 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one?
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one has a molecular weight of 278.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 60707925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).