1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one

C13H17BrN2O2 — CID 65361687

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(Br)cc1CN1CCCNCC1=O
InChIInChI=1S/C13H17BrN2O2/c1-18-12-4-3-11(14)7-10(12)9-16-6-2-5-15-8-13(16)17/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyVDARIHOKERMNBN-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.78
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one

1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 65361687) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID65361687
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(Br)cc1CN1CCCNCC1=O
InChIInChI=1S/C13H17BrN2O2/c1-18-12-4-3-11(14)7-10(12)9-16-6-2-5-15-8-13(16)17/h3-4,7,15H,2,5-6,8-9H2,1H3
InChIKeyVDARIHOKERMNBN-UHFFFAOYSA-N
XLogP1.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-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-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one
CID 113471437
1-[(5-ethyl-2-methoxyphenyl)methyl]piperazin-2-one
CID 82296410
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106793389
1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65361855
1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one
CID 104810269
1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069421
3-[(5-bromo-2-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17428005
1-[(5-bromo-2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonitrile
CID 116837942

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 65361687) is 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1ccc(Br)cc1CN1CCCNCC1=O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is VDARIHOKERMNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-18-12-4-3-11(14)7-10(12)9-16-6-2-5-15-8-13(16)17/h3-4,7,15H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one?
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 313.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).