3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid

C27H28Cl2N6O7 — CID 74007864

About 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid

3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid (PubChem CID 74007864) has the molecular formula C27H28Cl2N6O7 and a molecular weight of 619.46 g/mol. Its IUPAC name is 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid.

Molecular Properties

• Compound Name: 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid
• PubChem CID: 74007864
• Molecular Formula: C27H28Cl2N6O7
• Molecular Weight: 619.46 g/mol
• Exact Mass: 618.14
• IUPAC Name: 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid
• SMILES: O=C(O)CC(C=NOCc1c(Cl)cccc1Cl)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12
• InChI: InChI=1S/C27H28Cl2N6O7/c28-20-8-4-9-21(29)19(20)16-42-30-15-18(14-24(37)38)31-26(40)22-10-5-12-34-23(36)11-13-33(27(41)35(22)34)32-25(39)17-6-2-1-3-7-17/h1-4,6-9,15,18,22H,5,10-14,16H2,(H,31,40)(H,32,39)(H,37,38)
• InChIKey: FUXCRBWPELMUOB-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 160.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.46
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid?

The IUPAC name of 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid (CID 74007864) is 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid.

What is the SMILES notation for 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid?

The canonical SMILES for 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid is O=C(O)CC(C=NOCc1c(Cl)cccc1Cl)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccccc3)C(=O)N12.

What is the InChIKey of 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid?

The InChIKey is FUXCRBWPELMUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O7/c28-20-8-4-9-21(29)19(20)16-42-30-15-18(14-24(37)38)31-26(40)22-10-5-12-34-23(36)11-13-33(27(41)35(22)34)32-25(39)17-6-2-1-3-7-17/h1-4,6-9,15,18,22H,5,10-14,16H2,(H,31,40)(H,32,39)(H,37,38).

What are the key properties of 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid?

3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid has a molecular weight of 619.46 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid is sourced from PubChem (CID 74007864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).