N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C23H28N4O7 — CID 20670321

About N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 20670321) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 20670321
• Molecular Formula: C23H28N4O7
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20
• IUPAC Name: N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: COc1ccc(C(=O)NC2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(C)=O)N3C2=O)cc1
• InChI: InChI=1S/C23H28N4O7/c1-14(29)12-16(13-28)24-22(32)19-4-3-11-26-20(30)10-9-18(23(33)27(19)26)25-21(31)15-5-7-17(34-2)8-6-15/h5-8,13,16,18-19H,3-4,9-12H2,1-2H3,(H,24,32)(H,25,31)
• InChIKey: LWAUPAAAOZRNTL-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 142.19 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	472.50
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 20670321) is N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is COc1ccc(C(=O)NC2CCC(=O)N3CCCC(C(=O)NC(C=O)CC(C)=O)N3C2=O)cc1.

What is the InChIKey of N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is LWAUPAAAOZRNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7/c1-14(29)12-16(13-28)24-22(32)19-4-3-11-26-20(30)10-9-18(23(33)27(19)26)25-21(31)15-5-7-17(34-2)8-6-15/h5-8,13,16,18-19H,3-4,9-12H2,1-2H3,(H,24,32)(H,25,31).

What are the key properties of N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 472.50 g/mol, XLogP of -0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 20670321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).