4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one

C10H13BrN2O2 — CID 115100366

IUPAC4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one
SMILESCC1CNCCN(c2ccc(Br)o2)C1=O
InChIInChI=1S/C10H13BrN2O2/c1-7-6-12-4-5-13(10(7)14)9-3-2-8(11)15-9/h2-3,7,12H,4-6H2,1H3
InChIKeyQKQPKNOHGBBARX-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.61
Rot. Bonds1

About 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one

4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one (PubChem CID 115100366) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one
PubChem CID115100366
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one
SMILESCC1CNCCN(c2ccc(Br)o2)C1=O
InChIInChI=1S/C10H13BrN2O2/c1-7-6-12-4-5-13(10(7)14)9-3-2-8(11)15-9/h2-3,7,12H,4-6H2,1H3
InChIKeyQKQPKNOHGBBARX-UHFFFAOYSA-N
XLogP1.61
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one
CID 115100401
4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile
CID 117015060
1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one
CID 117015023
1,3-dimethyl-1,5-diazocan-2-one
CID 13418870
2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one
CID 98771391
4-(5-bromofuran-2-carbonyl)-3-methylpiperazin-2-one
CID 63079543
3-(5-bromofuran-2-yl)piperidine
CID 82390955
2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl-(5-bromofuran-2-yl)methanone
CID 68604035
1-(5-bromofuran-2-yl)-2,5-dimethylpyrrole
CID 96591675
3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one
CID 117014993
(3R,4R)-4-(5-bromofuran-2-yl)pyrrolidine-3-carboxylic acid
CID 129494056
(3S)-4-[(5-bromofuran-2-yl)methyl]-1,3-dimethylpiperazin-2-one
CID 99833862

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one?
The IUPAC name of 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one (CID 115100366) is 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one is CC1CNCCN(c2ccc(Br)o2)C1=O.
What is the InChIKey of 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one?
The InChIKey is QKQPKNOHGBBARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-7-6-12-4-5-13(10(7)14)9-3-2-8(11)15-9/h2-3,7,12H,4-6H2,1H3.
What are the key properties of 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one?
4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one has a molecular weight of 273.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 115100366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).