6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one

C30H15F4N11O3 — CID 159345598

About 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one

6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one (PubChem CID 159345598) has the molecular formula C30H15F4N11O3 and a molecular weight of 653.52 g/mol. Its IUPAC name is 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one
• PubChem CID: 159345598
• Molecular Formula: C30H15F4N11O3
• Molecular Weight: 653.52 g/mol
• Exact Mass: 653.13
• IUPAC Name: 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one
• SMILES: O=c1[nH]c(-c2ccc(-n3ccnc3)nn2)nc2cc(F)c(F)cc12.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(F)c(F)cc12
• InChI: InChI=1S/C15H8F2N6O.C15H7F2N5O2/c16-9-5-8-12(6-10(9)17)19-14(20-15(8)24)11-1-2-13(22-21-11)23-4-3-18-7-23;16-9-5-8-12(6-10(9)17)19-14(24-15(8)23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,20,24);1-7H
• InChIKey: LGRLJIQRNVFQTK-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 176.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one?

The IUPAC name of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one (CID 159345598) is 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one.

What is the SMILES notation for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one?

The canonical SMILES for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(-n3ccnc3)nn2)nc2cc(F)c(F)cc12.O=c1oc(-c2ccc(-n3ccnc3)nn2)nc2cc(F)c(F)cc12.

What is the InChIKey of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one?

The InChIKey is LGRLJIQRNVFQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N6O.C15H7F2N5O2/c16-9-5-8-12(6-10(9)17)19-14(20-15(8)24)11-1-2-13(22-21-11)23-4-3-18-7-23;16-9-5-8-12(6-10(9)17)19-14(24-15(8)23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,20,24);1-7H.

What are the key properties of 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one?

6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one has a molecular weight of 653.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 159345598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).