dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C96H107B3Br5Cs2F5IN15O14 — CID 161321036

IUPACdicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrC1CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1N=C(I)c2cc(Br)c(F)cc21.Cn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21.Cn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21.Fc1cc2c(cc1Br)C=NC2.Fc1cc2c(cc1OC1CC1)C(c1ccnc(N3CCOCC3)c1)=NC2.O=CO[O-].OB(O)c1ccnc(N2CCOCC2)c1.[Cs+].[Cs+].[H-]
InChIInChI=1S/C20H20FN3O2.2C17H16BrFN4O.C12H24B2O4.C9H13BN2O3.C9H6BrFIN.C8H5BrFN.C3H5Br.CH2O3.2Cs.H/c21-17-9-14-12-23-20(16(14)11-18(17)26-15-1-2-15)13-3-4-22-19(10-13)24-5-7-25-8-6-24;2*1-22-15-10-14(19)13(18)9-12(15)17(21-22)11-2-3-20-16(8-11)23-4-6-24-7-5-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12;1-4-5-3-8(11)7(10)2-6(5)9(12)13-4;9-7-1-5-3-11-4-6(5)2-8(7)10;4-3-1-2-3;2-1-4-3;;;/h3-4,9-11,15H,1-2,5-8,12H2;2*2-3,8-10H,4-7H2,1H3;1-8H3;1-2,7,13-14H,3-6H2;2-4H,1H3;1-3H,4H2;3H,1-2H2;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyJXJNRRYEDZJUPC-UHFFFAOYSA-M
MW2614.66 g/mol
LogP11.01
Rot. Bonds12

About dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161321036) has the molecular formula C96H107B3Br5Cs2F5IN15O14 and a molecular weight of 2614.66 g/mol. Its IUPAC name is dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Namedicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID161321036
Molecular FormulaC96H107B3Br5Cs2F5IN15O14
Molecular Weight2614.66 g/mol
Exact Mass2609.14
IUPAC Namedicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrC1CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1N=C(I)c2cc(Br)c(F)cc21.Cn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21.Cn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21.Fc1cc2c(cc1Br)C=NC2.Fc1cc2c(cc1OC1CC1)C(c1ccnc(N3CCOCC3)c1)=NC2.O=CO[O-].OB(O)c1ccnc(N2CCOCC2)c1.[Cs+].[Cs+].[H-]
InChIInChI=1S/C20H20FN3O2.2C17H16BrFN4O.C12H24B2O4.C9H13BN2O3.C9H6BrFIN.C8H5BrFN.C3H5Br.CH2O3.2Cs.H/c21-17-9-14-12-23-20(16(14)11-18(17)26-15-1-2-15)13-3-4-22-19(10-13)24-5-7-25-8-6-24;2*1-22-15-10-14(19)13(18)9-12(15)17(21-22)11-2-3-20-16(8-11)23-4-6-24-7-5-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12;1-4-5-3-8(11)7(10)2-6(5)9(12)13-4;9-7-1-5-3-11-4-6(5)2-8(7)10;4-3-1-2-3;2-1-4-3;;;/h3-4,9-11,15H,1-2,5-8,12H2;2*2-3,8-10H,4-7H2,1H3;1-8H3;1-2,7,13-14H,3-6H2;2-4H,1H3;1-3H,4H2;3H,1-2H2;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyJXJNRRYEDZJUPC-UHFFFAOYSA-M
XLogP11.01
TPSA310.13 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002614.66
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;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 dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161321036) is dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;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 dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;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 dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is BrC1CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1N=C(I)c2cc(Br)c(F)cc21.Cn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21.Cn1nc(-c2ccnc(N3CCOCC3)c2)c2cc(Br)c(F)cc21.Fc1cc2c(cc1Br)C=NC2.Fc1cc2c(cc1OC1CC1)C(c1ccnc(N3CCOCC3)c1)=NC2.O=CO[O-].OB(O)c1ccnc(N2CCOCC2)c1.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is JXJNRRYEDZJUPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20FN3O2.2C17H16BrFN4O.C12H24B2O4.C9H13BN2O3.C9H6BrFIN.C8H5BrFN.C3H5Br.CH2O3.2Cs.H/c21-17-9-14-12-23-20(16(14)11-18(17)26-15-1-2-15)13-3-4-22-19(10-13)24-5-7-25-8-6-24;2*1-22-15-10-14(19)13(18)9-12(15)17(21-22)11-2-3-20-16(8-11)23-4-6-24-7-5-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12;1-4-5-3-8(11)7(10)2-6(5)9(12)13-4;9-7-1-5-3-11-4-6(5)2-8(7)10;4-3-1-2-3;2-1-4-3;;;/h3-4,9-11,15H,1-2,5-8,12H2;2*2-3,8-10H,4-7H2,1H3;1-8H3;1-2,7,13-14H,3-6H2;2-4H,1H3;1-3H,4H2;3H,1-2H2;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;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 2614.66 g/mol, XLogP of 11.01, 12 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;bromocyclopropane;5-bromo-6-fluoro-3-iodo-1-methyl-1H-isoindole;5-bromo-6-fluoro-1H-isoindole;bis(4-[4-(5-bromo-6-fluoro-1-methylindazol-3-yl)-2-pyridinyl]morpholine);4-[4-(6-cyclopropyloxy-5-fluoro-3H-isoindol-1-yl)-2-pyridinyl]morpholine;hydride;(2-morpholin-4-yl-4-pyridinyl)boronic acid;oxido formate;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 161321036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).