3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C16H13N3O5 — CID 2366797

IUPAC3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NCc1ccco1
InChIInChI=1S/C16H13N3O5/c20-13(17-8-10-4-3-7-24-10)9-19-15(21)12-6-2-1-5-11(12)14(18-19)16(22)23/h1-7H,8-9H2,(H,17,20)(H,22,23)
InChIKeyVDKMJNKAVIPJMW-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.00
Rot. Bonds5

About 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2366797) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2366797
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NCc1ccco1
InChIInChI=1S/C16H13N3O5/c20-13(17-8-10-4-3-7-24-10)9-19-15(21)12-6-2-1-5-11(12)14(18-19)16(22)23/h1-7H,8-9H2,(H,17,20)(H,22,23)
InChIKeyVDKMJNKAVIPJMW-UHFFFAOYSA-N
XLogP1.00
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2366797) is 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)NCc1ccco1.
What is the InChIKey of 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is VDKMJNKAVIPJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-13(17-8-10-4-3-7-24-10)9-19-15(21)12-6-2-1-5-11(12)14(18-19)16(22)23/h1-7H,8-9H2,(H,17,20)(H,22,23).
What are the key properties of 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2366797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).