[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate

C20H22N4O5 — CID 55536771

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate (PubChem CID 55536771) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
• PubChem CID: 55536771
• Molecular Formula: C20H22N4O5
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.16
• IUPAC Name: [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
• SMILES: Cc1nn(C)c(=O)c(C(=O)OCC(=O)N2c3ccccc3NC(=O)CC2C)c1C
• InChI: InChI=1S/C20H22N4O5/c1-11-9-16(25)21-14-7-5-6-8-15(14)24(11)17(26)10-29-20(28)18-12(2)13(3)22-23(4)19(18)27/h5-8,11H,9-10H2,1-4H3,(H,21,25)
• InChIKey: AGOYPEVFFIBASL-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate?

The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate (CID 55536771) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate.

What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate?

The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate is Cc1nn(C)c(=O)c(C(=O)OCC(=O)N2c3ccccc3NC(=O)CC2C)c1C.

What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate?

The InChIKey is AGOYPEVFFIBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11-9-16(25)21-14-7-5-6-8-15(14)24(11)17(26)10-29-20(28)18-12(2)13(3)22-23(4)19(18)27/h5-8,11H,9-10H2,1-4H3,(H,21,25).

What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate?

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 55536771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).