[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C23H22F2N4O5 — CID 55400211

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 55400211) has the molecular formula C23H22F2N4O5 and a molecular weight of 472.45 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

• Compound Name: [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
• PubChem CID: 55400211
• Molecular Formula: C23H22F2N4O5
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.16
• IUPAC Name: [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
• SMILES: CC(C)Cn1nc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)c2ccccc2c1=O
• InChI: InChI=1S/C23H22F2N4O5/c1-13(2)11-29-22(32)16-6-4-3-5-15(16)21(28-29)23(33)34-12-20(31)26-10-19(30)27-14-7-8-17(24)18(25)9-14/h3-9,13H,10-12H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: PMXAKFYJGHRLEY-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?

The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 55400211) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?

The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)c2ccccc2c1=O.

What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?

The InChIKey is PMXAKFYJGHRLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O5/c1-13(2)11-29-22(32)16-6-4-3-5-15(16)21(28-29)23(33)34-12-20(31)26-10-19(30)27-14-7-8-17(24)18(25)9-14/h3-9,13H,10-12H2,1-2H3,(H,26,31)(H,27,30).

What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 472.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55400211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).