4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one

C43H46Cl2F2N6O6 — CID 144704800

About 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one

4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one (PubChem CID 144704800) has the molecular formula C43H46Cl2F2N6O6 and a molecular weight of 851.78 g/mol. Its IUPAC name is 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
• PubChem CID: 144704800
• Molecular Formula: C43H46Cl2F2N6O6
• Molecular Weight: 851.78 g/mol
• Exact Mass: 850.28
• IUPAC Name: 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
• SMILES: CC#CCN1C(=O)C(C(CC2CCn3c(Cl)c(-c4cc5c(cc4F)OC(CC(C)C)C(=O)N5)c(=O)n3C2)C(C)C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
• InChI: InChI=1S/C43H46Cl2F2N6O6/c1-6-7-11-49-31-18-27(36-38(44)50-12-8-9-13-52(50)41(36)55)29(47)20-33(31)59-37(43(49)57)25(23(4)5)16-24-10-14-51-39(45)35(42(56)53(51)21-24)26-17-30-32(19-28(26)46)58-34(15-22(2)3)40(54)48-30/h17-20,22-25,34,37H,8-16,21H2,1-5H3,(H,48,54)
• InChIKey: HKSHIXLWQNMZLL-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 121.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.78
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?

The IUPAC name of 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one (CID 144704800) is 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?

The canonical SMILES for 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one is CC#CCN1C(=O)C(C(CC2CCn3c(Cl)c(-c4cc5c(cc4F)OC(CC(C)C)C(=O)N5)c(=O)n3C2)C(C)C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.

What is the InChIKey of 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?

The InChIKey is HKSHIXLWQNMZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46Cl2F2N6O6/c1-6-7-11-49-31-18-27(36-38(44)50-12-8-9-13-52(50)41(36)55)29(47)20-33(31)59-37(43(49)57)25(23(4)5)16-24-10-14-51-39(45)35(42(56)53(51)21-24)26-17-30-32(19-28(26)46)58-34(15-22(2)3)40(54)48-30/h17-20,22-25,34,37H,8-16,21H2,1-5H3,(H,48,54).

What are the key properties of 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one?

4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one has a molecular weight of 851.78 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-but-2-ynyl-2-[1-[1-chloro-2-[7-fluoro-2-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]-3-methylbutan-2-yl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 144704800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).