1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione

C14H15BrF2N2O2 — CID 102855276

IUPAC1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2cc(Br)c(F)cc2F)C1=O
InChIInChI=1S/C14H15BrF2N2O2/c1-2-3-11-14(21)19(5-4-13(20)18-11)12-6-8(15)9(16)7-10(12)17/h6-7,11H,2-5H2,1H3,(H,18,20)
InChIKeyXHKJITJWQZMZLV-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.75
Rot. Bonds3

About 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione

1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 102855276) has the molecular formula C14H15BrF2N2O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione
PubChem CID102855276
Molecular FormulaC14H15BrF2N2O2
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(c2cc(Br)c(F)cc2F)C1=O
InChIInChI=1S/C14H15BrF2N2O2/c1-2-3-11-14(21)19(5-4-13(20)18-11)12-6-8(15)9(16)7-10(12)17/h6-7,11H,2-5H2,1H3,(H,18,20)
InChIKeyXHKJITJWQZMZLV-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione 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-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 103587690
3-propyl-1-(2,3,5-trifluorophenyl)-1,4-diazepane-2,5-dione
CID 64969881
1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylpiperazine-2,5-dione
CID 107594321
1-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 104725412
1-(5-bromo-2,4-difluorophenyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 102855290
1-(5-bromo-2-fluorophenyl)-3-propylpiperazine-2,5-dione
CID 64961022
1-(2,4-difluorophenyl)-3-propylpiperazine-2,5-dione
CID 64957820
1-(5-bromo-4-fluoro-2-methylphenyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 107594340
1-(4-methyl-3-pyridinyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64970685
1-(2-ethoxyphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64957042
1-(2-fluoro-5-methylphenyl)-3-propylpiperazine-2,5-dione
CID 64959948
1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79697961

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione (CID 102855276) is 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(c2cc(Br)c(F)cc2F)C1=O.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is XHKJITJWQZMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2O2/c1-2-3-11-14(21)19(5-4-13(20)18-11)12-6-8(15)9(16)7-10(12)17/h6-7,11H,2-5H2,1H3,(H,18,20).
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione?
1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 361.19 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 102855276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).