calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride

C67H95BBrCaCl6F6N9O10 — CID 159511208

About calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride

calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride (PubChem CID 159511208) has the molecular formula C67H95BBrCaCl6F6N9O10 and a molecular weight of 1644.05 g/mol. Its IUPAC name is calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride.

Molecular Properties

• Compound Name: calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride
• PubChem CID: 159511208
• Molecular Formula: C67H95BBrCaCl6F6N9O10
• Molecular Weight: 1644.05 g/mol
• Exact Mass: 1639.41
• IUPAC Name: calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride
• SMILES: C.C.C.C.C1CNC1.CC1(C)OB(c2ccc(Cl)c(F)c2F)OC1(C)C.CCN(C(C)C)C(C)C.CCOC(=O)c1nn2c(c1-c1ccc(Cl)c(F)c1F)OCCC2.CCOC(=O)c1nn2c(c1Br)OCCC2.Cl.O=C(c1nn2c(c1-c1ccc(Cl)c(F)c1F)OCCC2)N1CCC1.[Ca+2].[Cl-].[Cl-]
• InChI: InChI=1S/C16H14ClF2N3O2.C15H13ClF2N2O3.C12H14BClF2O2.C9H11BrN2O3.C8H19N.C3H7N.4CH4.Ca.3ClH/c17-10-4-3-9(12(18)13(10)19)11-14(15(23)21-5-1-6-21)20-22-7-2-8-24-16(11)22;1-2-22-15(21)13-10(14-20(19-13)6-3-7-23-14)8-4-5-9(16)12(18)11(8)17;1-11(2)12(3,4)18-13(17-11)7-5-6-8(14)10(16)9(7)15;1-2-14-9(13)7-6(10)8-12(11-7)4-3-5-15-8;1-6-9(7(2)3)8(4)5;1-2-4-3-1;;;;;;;;/h3-4H,1-2,5-8H2;4-5H,2-3,6-7H2,1H3;5-6H,1-4H3;2-5H2,1H3;7-8H,6H2,1-5H3;4H,1-3H2;4*1H4;;3*1H/q;;;;;;;;;;+2;;;/p-2
• InChIKey: BVMCDZDMZRSMGJ-UHFFFAOYSA-L
• XLogP: 9.77
• TPSA: 187.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.05
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride?

The IUPAC name of calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride (CID 159511208) is calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride.

What is the SMILES notation for calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride?

The canonical SMILES for calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride is C.C.C.C.C1CNC1.CC1(C)OB(c2ccc(Cl)c(F)c2F)OC1(C)C.CCN(C(C)C)C(C)C.CCOC(=O)c1nn2c(c1-c1ccc(Cl)c(F)c1F)OCCC2.CCOC(=O)c1nn2c(c1Br)OCCC2.Cl.O=C(c1nn2c(c1-c1ccc(Cl)c(F)c1F)OCCC2)N1CCC1.[Ca+2].[Cl-].[Cl-].

What is the InChIKey of calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride?

The InChIKey is BVMCDZDMZRSMGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14ClF2N3O2.C15H13ClF2N2O3.C12H14BClF2O2.C9H11BrN2O3.C8H19N.C3H7N.4CH4.Ca.3ClH/c17-10-4-3-9(12(18)13(10)19)11-14(15(23)21-5-1-6-21)20-22-7-2-8-24-16(11)22;1-2-22-15(21)13-10(14-20(19-13)6-3-7-23-14)8-4-5-9(16)12(18)11(8)17;1-11(2)12(3,4)18-13(17-11)7-5-6-8(14)10(16)9(7)15;1-2-14-9(13)7-6(10)8-12(11-7)4-3-5-15-8;1-6-9(7(2)3)8(4)5;1-2-4-3-1;;;;;;;;/h3-4H,1-2,5-8H2;4-5H,2-3,6-7H2,1H3;5-6H,1-4H3;2-5H2,1H3;7-8H,6H2,1-5H3;4H,1-3H2;4*1H4;;3*1H/q;;;;;;;;;;+2;;;/p-2.

What are the key properties of calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride?

calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride has a molecular weight of 1644.05 g/mol, XLogP of 9.77, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;azetidine;azetidin-1-yl-[3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl]methanone;2-(4-chloro-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;ethyl 3-(4-chloro-2,3-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;dichloride;hydrochloride is sourced from PubChem (CID 159511208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).