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

C12H14BrClN2O — CID 113471437

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2O/c13-10-3-2-9(11(14)6-10)8-16-5-1-4-15-7-12(16)17/h2-3,6,15H,1,4-5,7-8H2
InChIKeyLMEPYYGZFOBKMU-UHFFFAOYSA-N
MW317.61 g/mol
LogP2.42
Rot. Bonds2

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

1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one (PubChem CID 113471437) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one
PubChem CID113471437
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2O/c13-10-3-2-9(11(14)6-10)8-16-5-1-4-15-7-12(16)17/h2-3,6,15H,1,4-5,7-8H2
InChIKeyLMEPYYGZFOBKMU-UHFFFAOYSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepan-2-one
CID 104810269
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 113471380
1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65361855
1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one
CID 117016152
3-fluoro-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362331
1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 105407900
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362060
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
3-[(2-oxo-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 65362283
1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one
CID 65362287
2-[(4-bromo-2-chlorophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849413

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one (CID 113471437) is 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one is O=C1CNCCCN1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is LMEPYYGZFOBKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c13-10-3-2-9(11(14)6-10)8-16-5-1-4-15-7-12(16)17/h2-3,6,15H,1,4-5,7-8H2.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one?
1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 317.61 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 113471437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).