7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate

C50H36Cl4FN17O8 — CID 167644311

About 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate

7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate (PubChem CID 167644311) has the molecular formula C50H36Cl4FN17O8 and a molecular weight of 1163.76 g/mol. Its IUPAC name is 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate
• PubChem CID: 167644311
• Molecular Formula: C50H36Cl4FN17O8
• Molecular Weight: 1163.76 g/mol
• Exact Mass: 1161.17
• IUPAC Name: 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate
• SMILES: C#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cc(CCCN)c(-n2ccnc2)nn1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cn(-c2cn[nH]c2)nn1
• InChI: InChI=1S/C19H18Cl2N6O3.C17H8FN5O2.C14H10Cl2N6O3/c1-30-19(29)12-8-13(20)14(21)9-15(12)24-18(28)16-7-11(3-2-4-22)17(26-25-16)27-6-5-23-10-27;1-2-10-7-14-11(8-12(10)18)17(24)25-16(20-14)13-3-4-15(22-21-13)23-6-5-19-9-23;1-25-14(24)8-2-9(15)10(16)3-11(8)19-13(23)12-6-22(21-20-12)7-4-17-18-5-7/h5-10H,2-4,22H2,1H3,(H,24,28);1,3-9H;2-6H,1H3,(H,17,18)(H,19,23)
• InChIKey: PPYZKWDVOWNCOL-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 326.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.76
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate?

The IUPAC name of 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate (CID 167644311) is 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate.

What is the SMILES notation for 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate?

The canonical SMILES for 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate is C#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1F.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cc(CCCN)c(-n2ccnc2)nn1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1cn(-c2cn[nH]c2)nn1.

What is the InChIKey of 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate?

The InChIKey is PPYZKWDVOWNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O3.C17H8FN5O2.C14H10Cl2N6O3/c1-30-19(29)12-8-13(20)14(21)9-15(12)24-18(28)16-7-11(3-2-4-22)17(26-25-16)27-6-5-23-10-27;1-2-10-7-14-11(8-12(10)18)17(24)25-16(20-14)13-3-4-15(22-21-13)23-6-5-19-9-23;1-25-14(24)8-2-9(15)10(16)3-11(8)19-13(23)12-6-22(21-20-12)7-4-17-18-5-7/h5-10H,2-4,22H2,1H3,(H,24,28);1,3-9H;2-6H,1H3,(H,17,18)(H,19,23).

What are the key properties of 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate?

7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate has a molecular weight of 1163.76 g/mol, XLogP of 7.19, 13 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethynyl-6-fluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;methyl 2-[[5-(3-aminopropyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[[1-(1H-pyrazol-4-yl)triazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 167644311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).