3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid

C13H14F2N2O3 — CID 102889224

IUPAC3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESCN1CCCN(c2c(F)cc(C(=O)O)cc2F)CC1=O
InChIInChI=1S/C13H14F2N2O3/c1-16-3-2-4-17(7-11(16)18)12-9(14)5-8(13(19)20)6-10(12)15/h5-6H,2-4,7H2,1H3,(H,19,20)
InChIKeyKQBHYBOIMADUCJ-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.33
Rot. Bonds2

About 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid

3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid (PubChem CID 102889224) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid
PubChem CID102889224
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid
SMILESCN1CCCN(c2c(F)cc(C(=O)O)cc2F)CC1=O
InChIInChI=1S/C13H14F2N2O3/c1-16-3-2-4-17(7-11(16)18)12-9(14)5-8(13(19)20)6-10(12)15/h5-6H,2-4,7H2,1H3,(H,19,20)
InChIKeyKQBHYBOIMADUCJ-UHFFFAOYSA-N
XLogP1.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid (CID 102889224) is 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid is CN1CCCN(c2c(F)cc(C(=O)O)cc2F)CC1=O.
What is the InChIKey of 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid?
The InChIKey is KQBHYBOIMADUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-16-3-2-4-17(7-11(16)18)12-9(14)5-8(13(19)20)6-10(12)15/h5-6H,2-4,7H2,1H3,(H,19,20).
What are the key properties of 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid?
3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid has a molecular weight of 284.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid is sourced from PubChem (CID 102889224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).