2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid

C12H13FN2O3 — CID 114065225

IUPAC2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESO=C1CN(c2cccc(F)c2C(=O)O)CCCN1
InChIInChI=1S/C12H13FN2O3/c13-8-3-1-4-9(11(8)12(17)18)15-6-2-5-14-10(16)7-15/h1,3-4H,2,5-7H2,(H,14,16)(H,17,18)
InChIKeyNMNBSPSFOFEXAE-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.85
Rot. Bonds2

About 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid

2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid (PubChem CID 114065225) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
PubChem CID114065225
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESO=C1CN(c2cccc(F)c2C(=O)O)CCCN1
InChIInChI=1S/C12H13FN2O3/c13-8-3-1-4-9(11(8)12(17)18)15-6-2-5-14-10(16)7-15/h1,3-4H,2,5-7H2,(H,14,16)(H,17,18)
InChIKeyNMNBSPSFOFEXAE-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363746
2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 115542529
4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one
CID 114879712
4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 65366231
4-(2-pyrrolidin-1-ylphenyl)piperazin-2-one
CID 168513641
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2,6-difluorobenzamide
CID 154774030
4-amino-2-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 65364013
2-(4-cyclopentylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79515634
2-(4-ethylpiperazin-1-yl)-6-fluorobenzoic acid
CID 79522441
2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 79519577
1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106767184
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-6-fluorobenzoic acid
CID 79512322

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid (CID 114065225) is 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid is O=C1CN(c2cccc(F)c2C(=O)O)CCCN1.
What is the InChIKey of 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is NMNBSPSFOFEXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-8-3-1-4-9(11(8)12(17)18)15-6-2-5-14-10(16)7-15/h1,3-4H,2,5-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid?
2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 252.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-oxo-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 114065225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).