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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride

C99H92BBrCaCl6F6N9O10P — CID 159732491

IUPACcalcium;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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#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.P.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C18H2.C17H4.C16H14ClF2N3O2.C15H13ClF2N2O3.C12H14BClF2O2.C9H11BrN2O3.C8H19N.C3H7N.CH4.Ca.3ClH.H3P/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;17-10-4-3-9(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;;;;;;/h1-2H;1H,2H3;3-4H,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;1H4;;3*1H;1H3/q;;;;;;;;;+2;;;;/p-2
InChIKeyVMTZLLNFCLTAAM-UHFFFAOYSA-L
MW2056.35 g/mol
LogP8.86
Rot. Bonds11

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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride (PubChem CID 159732491) has the molecular formula C99H92BBrCaCl6F6N9O10P and a molecular weight of 2056.35 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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride.

Molecular Properties

Compound Namecalcium;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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride
PubChem CID159732491
Molecular FormulaC99H92BBrCaCl6F6N9O10P
Molecular Weight2056.35 g/mol
Exact Mass2051.36
IUPAC Namecalcium;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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#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.P.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C18H2.C17H4.C16H14ClF2N3O2.C15H13ClF2N2O3.C12H14BClF2O2.C9H11BrN2O3.C8H19N.C3H7N.CH4.Ca.3ClH.H3P/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;17-10-4-3-9(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;;;;;;/h1-2H;1H,2H3;3-4H,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;1H4;;3*1H;1H3/q;;;;;;;;;+2;;;;/p-2
InChIKeyVMTZLLNFCLTAAM-UHFFFAOYSA-L
XLogP8.86
TPSA187.79 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002056.35
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride with MolForge

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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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride (CID 159732491) 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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride is C.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#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.P.[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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride?
The InChIKey is VMTZLLNFCLTAAM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H2.C17H4.C16H14ClF2N3O2.C15H13ClF2N2O3.C12H14BClF2O2.C9H11BrN2O3.C8H19N.C3H7N.CH4.Ca.3ClH.H3P/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;17-10-4-3-9(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;;;;;;/h1-2H;1H,2H3;3-4H,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;1H4;;3*1H;1H3/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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride has a molecular weight of 2056.35 g/mol, XLogP of 8.86, 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;heptadeca-1,3,5,7,9,11,13,15-octayne;methane;octadeca-1,3,5,7,9,11,13,15,17-nonayne;phosphane;dichloride;hydrochloride is sourced from PubChem (CID 159732491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).