2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

C13H14FN3O4 — CID 107796336

IUPAC2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCCN1
InChIInChI=1S/C13H14FN3O4/c14-10-6-8(2-3-9(10)12(19)20)16-13(21)17-5-1-4-15-11(18)7-17/h2-3,6H,1,4-5,7H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyQHOHHDVMJSLNED-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.88
Rot. Bonds2

About 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (PubChem CID 107796336) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
PubChem CID107796336
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCCN1
InChIInChI=1S/C13H14FN3O4/c14-10-6-8(2-3-9(10)12(19)20)16-13(21)17-5-1-4-15-11(18)7-17/h2-3,6H,1,4-5,7H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyQHOHHDVMJSLNED-UHFFFAOYSA-N
XLogP0.88
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363999
2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 61181813
4-fluoro-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363899
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707
2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296650
2-fluoro-6-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363746
2-fluoro-4-[(4-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 107793053
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea
CID 62896644
4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
CID 65361597

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (CID 107796336) is 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is O=C1CN(C(=O)Nc2ccc(C(=O)O)c(F)c2)CCCN1.
What is the InChIKey of 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is QHOHHDVMJSLNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c14-10-6-8(2-3-9(10)12(19)20)16-13(21)17-5-1-4-15-11(18)7-17/h2-3,6H,1,4-5,7H2,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid has a molecular weight of 295.27 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107796336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).