ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate

C17H15N3O5 — CID 847942

IUPACethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)o1
InChIInChI=1S/C17H15N3O5/c1-2-24-17(23)13-8-7-10(25-13)9-18-16(22)14-11-5-3-4-6-12(11)15(21)20-19-14/h3-8H,2,9H2,1H3,(H,18,22)(H,20,21)
InChIKeyDLUBVPVSKYFEPD-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.62
Rot. Bonds5

About ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate

ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate (PubChem CID 847942) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate
PubChem CID847942
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Nameethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)o1
InChIInChI=1S/C17H15N3O5/c1-2-24-17(23)13-8-7-10(25-13)9-18-16(22)14-11-5-3-4-6-12(11)15(21)20-19-14/h3-8H,2,9H2,1H3,(H,18,22)(H,20,21)
InChIKeyDLUBVPVSKYFEPD-UHFFFAOYSA-N
XLogP1.62
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate (CID 847942) is ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)o1.
What is the InChIKey of ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate?
The InChIKey is DLUBVPVSKYFEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-2-24-17(23)13-8-7-10(25-13)9-18-16(22)14-11-5-3-4-6-12(11)15(21)20-19-14/h3-8H,2,9H2,1H3,(H,18,22)(H,20,21).
What are the key properties of ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate?
ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 847942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).