4-(3-bromobenzoyl)-1,4-diazepan-2-one

C12H13BrN2O2 — CID 62896483

IUPAC4-(3-bromobenzoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cccc(Br)c2)CCCN1
InChIInChI=1S/C12H13BrN2O2/c13-10-4-1-3-9(7-10)12(17)15-6-2-5-14-11(16)8-15/h1,3-4,7H,2,5-6,8H2,(H,14,16)
InChIKeyYLUUGAJFTFGNCE-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.41
Rot. Bonds1

About 4-(3-bromobenzoyl)-1,4-diazepan-2-one

4-(3-bromobenzoyl)-1,4-diazepan-2-one (PubChem CID 62896483) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-(3-bromobenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-bromobenzoyl)-1,4-diazepan-2-one
PubChem CID62896483
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name4-(3-bromobenzoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cccc(Br)c2)CCCN1
InChIInChI=1S/C12H13BrN2O2/c13-10-4-1-3-9(7-10)12(17)15-6-2-5-14-11(16)8-15/h1,3-4,7H,2,5-6,8H2,(H,14,16)
InChIKeyYLUUGAJFTFGNCE-UHFFFAOYSA-N
XLogP1.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
CID 113460792
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one
CID 65363566
4-(2,5-dibromobenzoyl)-1,4-diazepan-2-one
CID 114372478
4-(3-iodobenzoyl)piperazin-2-one
CID 10381947
4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
CID 65364125
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
3-(3-oxopiperazine-1-carbonyl)benzaldehyde
CID 90105088
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
4-(3-bromo-4-fluorobenzoyl)piperazin-2-one
CID 103706381
4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-1,4-diazepan-2-one
CID 65361591

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromobenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3-bromobenzoyl)-1,4-diazepan-2-one (CID 62896483) is 4-(3-bromobenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-bromobenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-bromobenzoyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2cccc(Br)c2)CCCN1.
What is the InChIKey of 4-(3-bromobenzoyl)-1,4-diazepan-2-one?
The InChIKey is YLUUGAJFTFGNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-10-4-1-3-9(7-10)12(17)15-6-2-5-14-11(16)8-15/h1,3-4,7H,2,5-6,8H2,(H,14,16).
What are the key properties of 4-(3-bromobenzoyl)-1,4-diazepan-2-one?
4-(3-bromobenzoyl)-1,4-diazepan-2-one has a molecular weight of 297.15 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromobenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).