3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C18H15N3O6 — CID 2476848

IUPAC3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(=O)NCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)o1
InChIInChI=1S/C18H15N3O6/c1-10(22)19-8-11-6-7-15(27-11)14(23)9-21-17(24)13-5-3-2-4-12(13)16(20-21)18(25)26/h2-7H,8-9H2,1H3,(H,19,22)(H,25,26)
InChIKeyUUTDBNQXHWZITQ-UHFFFAOYSA-N
MW369.33 g/mol
LogP1.21
Rot. Bonds6

About 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2476848) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2476848
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCC(=O)NCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)o1
InChIInChI=1S/C18H15N3O6/c1-10(22)19-8-11-6-7-15(27-11)14(23)9-21-17(24)13-5-3-2-4-12(13)16(20-21)18(25)26/h2-7H,8-9H2,1H3,(H,19,22)(H,25,26)
InChIKeyUUTDBNQXHWZITQ-UHFFFAOYSA-N
XLogP1.21
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2476848) is 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is CC(=O)NCc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)o1.
What is the InChIKey of 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is UUTDBNQXHWZITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-10(22)19-8-11-6-7-15(27-11)14(23)9-21-17(24)13-5-3-2-4-12(13)16(20-21)18(25)26/h2-7H,8-9H2,1H3,(H,19,22)(H,25,26).
What are the key properties of 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 369.33 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(acetamidomethyl)furan-2-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2476848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).