[3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate

C28H28N4O8 — CID 142642703

About [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate

[3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate (PubChem CID 142642703) has the molecular formula C28H28N4O8 and a molecular weight of 548.55 g/mol. Its IUPAC name is [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate.

Molecular Properties

• Compound Name: [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate
• PubChem CID: 142642703
• Molecular Formula: C28H28N4O8
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.19
• IUPAC Name: [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate
• SMILES: O=C1CC(NC(=O)C2CCCN3C(=O)CCC(NC(=O)c4ccccc4)C(=O)N23)C(OC(=O)c2ccccc2)O1
• InChI: InChI=1S/C28H28N4O8/c33-22-14-13-19(29-24(35)17-8-3-1-4-9-17)26(37)32-21(12-7-15-31(22)32)25(36)30-20-16-23(34)39-28(20)40-27(38)18-10-5-2-6-11-18/h1-6,8-11,19-21,28H,7,12-16H2,(H,29,35)(H,30,36)
• InChIKey: XFIBKFVPFCUCQH-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate (CID 142642703) is [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate.

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

The canonical SMILES for [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate is O=C1CC(NC(=O)C2CCCN3C(=O)CCC(NC(=O)c4ccccc4)C(=O)N23)C(OC(=O)c2ccccc2)O1.

What is the InChIKey of [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate?

The InChIKey is XFIBKFVPFCUCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O8/c33-22-14-13-19(29-24(35)17-8-3-1-4-9-17)26(37)32-21(12-7-15-31(22)32)25(36)30-20-16-23(34)39-28(20)40-27(38)18-10-5-2-6-11-18/h1-6,8-11,19-21,28H,7,12-16H2,(H,29,35)(H,30,36).

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

[3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate has a molecular weight of 548.55 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-oxooxolan-2-yl] benzoate is sourced from PubChem (CID 142642703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).