[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

C19H23N3O5 — CID 7557682

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1nn(CCO)c(=O)c2ccccc12
InChIInChI=1S/C19H23N3O5/c23-12-11-22-18(25)15-8-4-3-7-14(15)17(20-22)19(26)27-13-16(24)21-9-5-1-2-6-10-21/h3-4,7-8,23H,1-2,5-6,9-13H2
InChIKeyJSZXJIUFKKQRQC-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.95
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7557682) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID7557682
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1nn(CCO)c(=O)c2ccccc12
InChIInChI=1S/C19H23N3O5/c23-12-11-22-18(25)15-8-4-3-7-14(15)17(20-22)19(26)27-13-16(24)21-9-5-1-2-6-10-21/h3-4,7-8,23H,1-2,5-6,9-13H2
InChIKeyJSZXJIUFKKQRQC-UHFFFAOYSA-N
XLogP0.95
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16610704
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502564
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898411
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16572823
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55453807
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
[2-(2-cyanoanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898387
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55468490
(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898412

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (CID 7557682) is [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1nn(CCO)c(=O)c2ccccc12.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is JSZXJIUFKKQRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c23-12-11-22-18(25)15-8-4-3-7-14(15)17(20-22)19(26)27-13-16(24)21-9-5-1-2-6-10-21/h3-4,7-8,23H,1-2,5-6,9-13H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7557682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).