4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

C13H14BrN3O4 — CID 107814149

IUPAC4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESO=C1CCN(C(=O)Nc2cc(C(=O)O)ccc2Br)CCN1
InChIInChI=1S/C13H14BrN3O4/c14-9-2-1-8(12(19)20)7-10(9)16-13(21)17-5-3-11(18)15-4-6-17/h1-2,7H,3-6H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyYNNYZTUNKPYECL-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.50
Rot. Bonds2

About 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (PubChem CID 107814149) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
PubChem CID107814149
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESO=C1CCN(C(=O)Nc2cc(C(=O)O)ccc2Br)CCN1
InChIInChI=1S/C13H14BrN3O4/c14-9-2-1-8(12(19)20)7-10(9)16-13(21)17-5-3-11(18)15-4-6-17/h1-2,7H,3-6H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyYNNYZTUNKPYECL-UHFFFAOYSA-N
XLogP1.50
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63112031
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 107814227
N-(3-aminophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 55134304
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 107814374
2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296650
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
CID 63004090
4-bromo-3-[(2,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 107814220
N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60969059

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (CID 107814149) is 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is O=C1CCN(C(=O)Nc2cc(C(=O)O)ccc2Br)CCN1.
What is the InChIKey of 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is YNNYZTUNKPYECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c14-9-2-1-8(12(19)20)7-10(9)16-13(21)17-5-3-11(18)15-4-6-17/h1-2,7H,3-6H2,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid has a molecular weight of 356.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107814149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).