[2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C17H19N3O4 — CID 2429887

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H19N3O4/c21-14(20-9-5-1-2-6-10-20)11-24-17(23)15-12-7-3-4-8-13(12)16(22)19-18-15/h3-4,7-8H,1-2,5-6,9-11H2,(H,19,22)
InChIKeyIBAAVPJJOCFVOM-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.48
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 2429887) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID2429887
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCC(=O)N1CCCCCC1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H19N3O4/c21-14(20-9-5-1-2-6-10-20)11-24-17(23)15-12-7-3-4-8-13(12)16(22)19-18-15/h3-4,7-8H,1-2,5-6,9-11H2,(H,19,22)
InChIKeyIBAAVPJJOCFVOM-UHFFFAOYSA-N
XLogP1.48
TPSA92.36 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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 2429887) is [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is O=C(OCC(=O)N1CCCCCC1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is IBAAVPJJOCFVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-14(20-9-5-1-2-6-10-20)11-24-17(23)15-12-7-3-4-8-13(12)16(22)19-18-15/h3-4,7-8H,1-2,5-6,9-11H2,(H,19,22).
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 2429887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).