azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C101H100B4Br2Cl4F8N6O12P2 — CID 158043538

About azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158043538) has the molecular formula C101H100B4Br2Cl4F8N6O12P2 and a molecular weight of 2148.74 g/mol. Its IUPAC name is azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158043538
• Molecular Formula: C101H100B4Br2Cl4F8N6O12P2
• Molecular Weight: 2148.74 g/mol
• Exact Mass: 2144.42
• IUPAC Name: azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)c(Cl)cc2F)OC1(C)C.CC1(C)OB(c2cc(F)c(Cl)cc2F)OC1(C)C.Fc1cc(Br)c(F)cc1Cl.O=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1.O=C(c1nn2c(c1Br)OCCC2)N1CCC1.PP
• InChI: InChI=1S/C16H14ClF2N3O2.2C16H6.C12H24B2O4.2C12H14BClF2O2.C10H12BrN3O2.C6H2BrClF2.CH4.H4P2/c17-10-8-11(18)9(7-12(10)19)13-14(15(23)21-3-1-4-21)20-22-5-2-6-24-16(13)22;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-11(2)12(3,4)18-13(17-11)7-5-10(16)8(14)6-9(7)15;11-7-8(9(15)13-3-1-4-13)12-14-5-2-6-16-10(7)14;7-3-1-6(10)4(8)2-5(3)9;;1-2/h7-8H,1-6H2;2*1-2H3;1-8H3;2*5-6H,1-4H3;1-6H2;1-2H;1H4;1-2H2
• InChIKey: FIQHVTYNDLMYJE-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 168.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.74
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158043538) is azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(F)c(Cl)cc2F)OC1(C)C.CC1(C)OB(c2cc(F)c(Cl)cc2F)OC1(C)C.Fc1cc(Br)c(F)cc1Cl.O=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1.O=C(c1nn2c(c1Br)OCCC2)N1CCC1.PP.

What is the InChIKey of azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FIQHVTYNDLMYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O2.2C16H6.C12H24B2O4.2C12H14BClF2O2.C10H12BrN3O2.C6H2BrClF2.CH4.H4P2/c17-10-8-11(18)9(7-12(10)19)13-14(15(23)21-3-1-4-21)20-22-5-2-6-24-16(13)22;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-11(2)12(3,4)18-13(17-11)7-5-10(16)8(14)6-9(7)15;11-7-8(9(15)13-3-1-4-13)12-14-5-2-6-16-10(7)14;7-3-1-6(10)4(8)2-5(3)9;;1-2/h7-8H,1-6H2;2*1-2H3;1-8H3;2*5-6H,1-4H3;1-6H2;1-2H;1H4;1-2H2.

What are the key properties of azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2148.74 g/mol, XLogP of 19.24, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-(3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone;azetidin-1-yl-[3-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;1-bromo-4-chloro-2,5-difluorobenzene;bis(2-(4-chloro-2,5-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);bis(hexadeca-2,4,6,8,10,12,14-heptayne);methane;phosphanylphosphane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158043538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).