4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid

C14H16F2N2O3 — CID 63077731

IUPAC4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid
SMILESCC(=O)N1CCCN(c2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H16F2N2O3/c1-9(19)17-3-2-4-18(6-5-17)13-11(15)7-10(14(20)21)8-12(13)16/h7-8H,2-6H2,1H3,(H,20,21)
InChIKeyZSLHBHRKKGDPKG-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.72
Rot. Bonds2

About 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid

4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid (PubChem CID 63077731) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid
PubChem CID63077731
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid
SMILESCC(=O)N1CCCN(c2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H16F2N2O3/c1-9(19)17-3-2-4-18(6-5-17)13-11(15)7-10(14(20)21)8-12(13)16/h7-8H,2-6H2,1H3,(H,20,21)
InChIKeyZSLHBHRKKGDPKG-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-(1,4-oxazepan-4-yl)benzoic acid
CID 63077385
3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 102889224
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 540566
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
3,5-difluoro-4-[3-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 103196242
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3,5-difluorobenzoic acid
CID 104967616
4-(2,6-dimethylpiperidin-1-yl)-3,5-difluorobenzoic acid
CID 63187550
3,5-difluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoic acid
CID 103356443
1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 107259042
1-[4-(5-bromo-2-fluoro-4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 168514162

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid (CID 63077731) is 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid is CC(=O)N1CCCN(c2c(F)cc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid?
The InChIKey is ZSLHBHRKKGDPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-9(19)17-3-2-4-18(6-5-17)13-11(15)7-10(14(20)21)8-12(13)16/h7-8H,2-6H2,1H3,(H,20,21).
What are the key properties of 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid?
4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63077731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).