[3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate

C28H34Cl2N4O9 — CID 18465727

About [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate

[3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate (PubChem CID 18465727) has the molecular formula C28H34Cl2N4O9 and a molecular weight of 641.51 g/mol. Its IUPAC name is [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
• PubChem CID: 18465727
• Molecular Formula: C28H34Cl2N4O9
• Molecular Weight: 641.51 g/mol
• Exact Mass: 640.17
• IUPAC Name: [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
• SMILES: CC(=O)NC1CCC(=O)N2CCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COC(=O)c3c(Cl)cccc3Cl)N2C1=O
• InChI: InChI=1S/C28H34Cl2N4O9/c1-15(35)31-18-10-11-22(37)33-12-6-9-20(34(33)26(18)40)25(39)32-19(13-23(38)43-28(2,3)4)21(36)14-42-27(41)24-16(29)7-5-8-17(24)30/h5,7-8,18-20H,6,9-14H2,1-4H3,(H,31,35)(H,32,39)
• InChIKey: CIVLYNKVBYZSEY-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.51
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate?

The IUPAC name of [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate (CID 18465727) is [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate.

What is the SMILES notation for [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate?

The canonical SMILES for [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate is CC(=O)NC1CCC(=O)N2CCCC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)COC(=O)c3c(Cl)cccc3Cl)N2C1=O.

What is the InChIKey of [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate?

The InChIKey is CIVLYNKVBYZSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O9/c1-15(35)31-18-10-11-22(37)33-12-6-9-20(34(33)26(18)40)25(39)32-19(13-23(38)43-28(2,3)4)21(36)14-42-27(41)24-16(29)7-5-8-17(24)30/h5,7-8,18-20H,6,9-14H2,1-4H3,(H,31,35)(H,32,39).

What are the key properties of [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate?

[3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate has a molecular weight of 641.51 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 18465727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).