[2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C19H16N4O5 — CID 2099080

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H16N4O5/c1-23-18(26)14-5-3-2-4-13(14)16(22-23)19(27)28-10-15(24)21-12-8-6-11(7-9-12)17(20)25/h2-9H,10H2,1H3,(H2,20,25)(H,21,24)
InChIKeyIHNNLYZQKPFKAD-UHFFFAOYSA-N
MW380.36 g/mol
LogP0.83
Rot. Bonds5

About [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2099080) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2099080
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H16N4O5/c1-23-18(26)14-5-3-2-4-13(14)16(22-23)19(27)28-10-15(24)21-12-8-6-11(7-9-12)17(20)25/h2-9H,10H2,1H3,(H2,20,25)(H,21,24)
InChIKeyIHNNLYZQKPFKAD-UHFFFAOYSA-N
XLogP0.83
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2099080) is [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is IHNNLYZQKPFKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-23-18(26)14-5-3-2-4-13(14)16(22-23)19(27)28-10-15(24)21-12-8-6-11(7-9-12)17(20)25/h2-9H,10H2,1H3,(H2,20,25)(H,21,24).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2099080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).