3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C17H19N3O4 — CID 2086598

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C17H19N3O4/c21-14(19-9-5-1-2-6-10-19)11-20-16(22)13-8-4-3-7-12(13)15(18-20)17(23)24/h3-4,7-8H,1-2,5-6,9-11H2,(H,23,24)
InChIKeyGAMDTWDLBJHNHF-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.50
Rot. Bonds3

About 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2086598) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2086598
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(CC(=O)N2CCCCCC2)c(=O)c2ccccc12
InChIInChI=1S/C17H19N3O4/c21-14(19-9-5-1-2-6-10-19)11-20-16(22)13-8-4-3-7-12(13)15(18-20)17(23)24/h3-4,7-8H,1-2,5-6,9-11H2,(H,23,24)
InChIKeyGAMDTWDLBJHNHF-UHFFFAOYSA-N
XLogP1.50
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2385994
3-Methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
CID 704992
4-oxo-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]phthalazine-1-carboxylic Acid
CID 2125860
3-[2-(2,5-Difluorophenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2537012
3-Ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
CID 2388831
3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363204
3-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363236
4-Oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]phthalazine-1-carboxylic acid
CID 2998102
3-[2-[1-(1-Adamantyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4393854
4-Oxo-3-[2-oxo-2-(4-propylphenyl)ethyl]phthalazine-1-carboxylic acid
CID 4965954
3-[2-[(1-Cyanocyclohexyl)-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 9110823
3-[2-(3,4-Dimethylphenyl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386790

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2086598) is 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(CC(=O)N2CCCCCC2)c(=O)c2ccccc12.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is GAMDTWDLBJHNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-14(19-9-5-1-2-6-10-19)11-20-16(22)13-8-4-3-7-12(13)15(18-20)17(23)24/h3-4,7-8H,1-2,5-6,9-11H2,(H,23,24).
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2086598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).