1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one

C12H14BrN3O2 — CID 63004090

IUPAC1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
SMILESNc1ccc(Br)c(C(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C12H14BrN3O2/c13-10-2-1-8(14)7-9(10)12(18)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6,14H2,(H,15,17)
InChIKeyNAUBQBNGCBYUFH-UHFFFAOYSA-N
MW312.17 g/mol
LogP0.99
Rot. Bonds1

About 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one

1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one (PubChem CID 63004090) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
PubChem CID63004090
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
SMILESNc1ccc(Br)c(C(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C12H14BrN3O2/c13-10-2-1-8(14)7-9(10)12(18)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6,14H2,(H,15,17)
InChIKeyNAUBQBNGCBYUFH-UHFFFAOYSA-N
XLogP0.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
CID 102705540
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-(4-amino-1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 63004263
1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 63003991
4-(2,5-dibromobenzoyl)-1,4-diazepan-2-one
CID 114372478
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
CID 104929759
4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one
CID 55215755
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
(5-amino-2-bromophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210502

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one (CID 63004090) is 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one is Nc1ccc(Br)c(C(=O)N2CCNC(=O)CC2)c1.
What is the InChIKey of 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one?
The InChIKey is NAUBQBNGCBYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-10-2-1-8(14)7-9(10)12(18)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6,14H2,(H,15,17).
What are the key properties of 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one?
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one has a molecular weight of 312.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63004090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).