4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one

C13H17BrN2O — CID 82308154

IUPAC4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one
SMILESO=C1CCNCCN1CCc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O/c14-12-3-1-2-11(10-12)5-8-16-9-7-15-6-4-13(16)17/h1-3,10,15H,4-9H2
InChIKeySTYDNJRDJGQQON-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.81
Rot. Bonds3

About 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one

4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one (PubChem CID 82308154) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one
PubChem CID82308154
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one
SMILESO=C1CCNCCN1CCc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O/c14-12-3-1-2-11(10-12)5-8-16-9-7-15-6-4-13(16)17/h1-3,10,15H,4-9H2
InChIKeySTYDNJRDJGQQON-UHFFFAOYSA-N
XLogP1.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 53407154
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4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
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3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
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1-[2-(3-bromophenyl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663110
2-(3-bromophenyl)-N-methyl-N-(2-piperazin-1-ylethyl)ethanamine
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2-[(3-bromophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 45074340
1-[4-(3-bromophenyl)butyl]pyrrolidine-2,5-dione
CID 53342176
2-(3-bromophenyl)-N-(piperazin-1-ylmethyl)ethanamine
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CID 19599740

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one (CID 82308154) is 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one is O=C1CCNCCN1CCc1cccc(Br)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one?
The InChIKey is STYDNJRDJGQQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-12-3-1-2-11(10-12)5-8-16-9-7-15-6-4-13(16)17/h1-3,10,15H,4-9H2.
What are the key properties of 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one?
4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one has a molecular weight of 297.20 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 82308154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).