2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one

C46H38Cl2F2N6O6 — CID 144704743

About 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one

2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 144704743) has the molecular formula C46H38Cl2F2N6O6 and a molecular weight of 879.75 g/mol. Its IUPAC name is 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
• PubChem CID: 144704743
• Molecular Formula: C46H38Cl2F2N6O6
• Molecular Weight: 879.75 g/mol
• Exact Mass: 878.22
• IUPAC Name: 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
• SMILES: C=CCN1C(=O)C(c2ccc(CC3CCn4c(Cl)c(-c5cc6c(cc5F)OC(c5ccccc5)C(=O)N6)c(=O)n4C3)cc2)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
• InChI: InChI=1S/C46H38Cl2F2N6O6/c1-2-15-52-34-21-30(38-41(47)53-16-6-7-17-55(53)44(38)58)32(50)23-36(34)62-40(46(52)60)28-12-10-25(11-13-28)19-26-14-18-54-42(48)37(45(59)56(54)24-26)29-20-33-35(22-31(29)49)61-39(43(57)51-33)27-8-4-3-5-9-27/h2-5,8-13,20-23,26,39-40H,1,6-7,14-19,24H2,(H,51,57)
• InChIKey: BWEKCABCFHHLPV-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 121.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.75
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one?

The IUPAC name of 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 144704743) is 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one?

The canonical SMILES for 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)C(c2ccc(CC3CCn4c(Cl)c(-c5cc6c(cc5F)OC(c5ccccc5)C(=O)N6)c(=O)n4C3)cc2)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.

What is the InChIKey of 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one?

The InChIKey is BWEKCABCFHHLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38Cl2F2N6O6/c1-2-15-52-34-21-30(38-41(47)53-16-6-7-17-55(53)44(38)58)32(50)23-36(34)62-40(46(52)60)28-12-10-25(11-13-28)19-26-14-18-54-42(48)37(45(59)56(54)24-26)29-20-33-35(22-31(29)49)61-39(43(57)51-33)27-8-4-3-5-9-27/h2-5,8-13,20-23,26,39-40H,1,6-7,14-19,24H2,(H,51,57).

What are the key properties of 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one?

2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 879.75 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-chloro-2-(7-fluoro-3-oxo-2-phenyl-4H-1,4-benzoxazin-6-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-6-yl]methyl]phenyl]-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 144704743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).