1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one

C15H19BrN2O2 — CID 63003978

IUPAC1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCCC(=O)c2ccc(Br)cc2)CCN1
InChIInChI=1S/C15H19BrN2O2/c16-13-5-3-12(4-6-13)14(19)2-1-9-18-10-7-15(20)17-8-11-18/h3-6H,1-2,7-11H2,(H,17,20)
InChIKeyCWHIECZXBBRGID-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.23
Rot. Bonds5

About 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one

1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one (PubChem CID 63003978) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one
PubChem CID63003978
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCCC(=O)c2ccc(Br)cc2)CCN1
InChIInChI=1S/C15H19BrN2O2/c16-13-5-3-12(4-6-13)14(19)2-1-9-18-10-7-15(20)17-8-11-18/h3-6H,1-2,7-11H2,(H,17,20)
InChIKeyCWHIECZXBBRGID-UHFFFAOYSA-N
XLogP2.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
CID 63004132
4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
CID 43229459
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
1-phenacyl-1,4-diazepan-5-one
CID 63004139
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
CID 63610961
1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
CID 107456835
1-[4-(4-bromophenyl)-4-oxobutyl]-4-methylpiperidine-2,6-dione
CID 79497216
1-[4-(4-bromophenyl)-4-oxobutyl]pyridin-4-one
CID 62879669
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
1-(4-bromophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62612808
N,N-dimethyl-3-(5-oxo-1,4-diazepan-1-yl)propanamide
CID 136579508

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one (CID 63003978) is 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one is O=C1CCN(CCCC(=O)c2ccc(Br)cc2)CCN1.
What is the InChIKey of 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one?
The InChIKey is CWHIECZXBBRGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c16-13-5-3-12(4-6-13)14(19)2-1-9-18-10-7-15(20)17-8-11-18/h3-6H,1-2,7-11H2,(H,17,20).
What are the key properties of 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one?
1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one has a molecular weight of 339.23 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).