dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane

C80H93BBr5Cs2F6N9O17 — CID 161058103

IUPACdicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane
SMILESBrCCBr.C.C1CCOC1.CC1(C)OB(c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)OC1(C)C.NCc1cc(F)ccc1CO.O=C(NCc1cc(F)ccc1CO)c1cc(Br)c[nH]1.O=C(O)c1cc(Br)c[nH]1.O=C1c2cc(Br)cn2CCN1Cc1cc(F)ccc1CO.O=CO[O-].[2H]CF.[C-]#[N+]c1cc(F)ccc1C(=O)OC.[Cs+].[Cs+].[H-]
InChIInChI=1S/C21H26BFN2O4.C15H14BrFN2O2.C13H12BrFN2O2.C9H6FNO2.C8H10FNO.C5H4BrNO2.C4H8O.C2H4Br2.CH3F.CH2O3.CH4.2Cs.H/c1-20(2)21(3,4)29-22(28-20)16-10-18-19(27)25(8-7-24(18)12-16)11-15-9-17(23)6-5-14(15)13-26;16-12-6-14-15(21)19(4-3-18(14)8-12)7-11-5-13(17)2-1-10(11)9-20;14-10-4-12(16-6-10)13(19)17-5-9-3-11(15)2-1-8(9)7-18;1-11-8-5-6(10)3-4-7(8)9(12)13-2;9-8-2-1-6(5-11)7(3-8)4-10;6-3-1-4(5(8)9)7-2-3;1-2-4-5-3-1;3-1-2-4;1-2;2-1-4-3;;;;/h5-6,9-10,12,26H,7-8,11,13H2,1-4H3;1-2,5-6,8,20H,3-4,7,9H2;1-4,6,16,18H,5,7H2,(H,17,19);3-5H,2H3;1-3,11H,4-5,10H2;1-2,7H,(H,8,9);1-4H2;1-2H2;1H3;1,3H;1H4;;;/q;;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;1D;;;;;
InChIKeyQJWRNBHUCJEZNK-AUGUZFSVSA-M
MW2243.81 g/mol
LogP7.72
Rot. Bonds17

About dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane

dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane (PubChem CID 161058103) has the molecular formula C80H93BBr5Cs2F6N9O17 and a molecular weight of 2243.81 g/mol. Its IUPAC name is dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane.

Molecular Properties

Compound Namedicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane
PubChem CID161058103
Molecular FormulaC80H93BBr5Cs2F6N9O17
Molecular Weight2243.81 g/mol
Exact Mass2238.08
IUPAC Namedicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane
SMILESBrCCBr.C.C1CCOC1.CC1(C)OB(c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)OC1(C)C.NCc1cc(F)ccc1CO.O=C(NCc1cc(F)ccc1CO)c1cc(Br)c[nH]1.O=C(O)c1cc(Br)c[nH]1.O=C1c2cc(Br)cn2CCN1Cc1cc(F)ccc1CO.O=CO[O-].[2H]CF.[C-]#[N+]c1cc(F)ccc1C(=O)OC.[Cs+].[Cs+].[H-]
InChIInChI=1S/C21H26BFN2O4.C15H14BrFN2O2.C13H12BrFN2O2.C9H6FNO2.C8H10FNO.C5H4BrNO2.C4H8O.C2H4Br2.CH3F.CH2O3.CH4.2Cs.H/c1-20(2)21(3,4)29-22(28-20)16-10-18-19(27)25(8-7-24(18)12-16)11-15-9-17(23)6-5-14(15)13-26;16-12-6-14-15(21)19(4-3-18(14)8-12)7-11-5-13(17)2-1-10(11)9-20;14-10-4-12(16-6-10)13(19)17-5-9-3-11(15)2-1-8(9)7-18;1-11-8-5-6(10)3-4-7(8)9(12)13-2;9-8-2-1-6(5-11)7(3-8)4-10;6-3-1-4(5(8)9)7-2-3;1-2-4-5-3-1;3-1-2-4;1-2;2-1-4-3;;;;/h5-6,9-10,12,26H,7-8,11,13H2,1-4H3;1-2,5-6,8,20H,3-4,7,9H2;1-4,6,16,18H,5,7H2,(H,17,19);3-5H,2H3;1-3,11H,4-5,10H2;1-2,7H,(H,8,9);1-4H2;1-2H2;1H3;1,3H;1H4;;;/q;;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;1D;;;;;
InChIKeyQJWRNBHUCJEZNK-AUGUZFSVSA-M
XLogP7.72
TPSA363.11 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002243.81
LogP ≤ 57.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane with MolForge

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Related Compounds

magnesium;dipotassium;acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]-4-fluoropyrrole-2-carboxylate;ethyl 4-fluoro-1H-pyrrole-2-carboxylate;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;oxido formate;chloride
CID 161263668

Frequently Asked Questions

What is the IUPAC name of dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane?
The IUPAC name of dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane (CID 161058103) is dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane.
What is the SMILES notation for dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane?
The canonical SMILES for dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane is BrCCBr.C.C1CCOC1.CC1(C)OB(c2cc3n(c2)CCN(Cc2cc(F)ccc2CO)C3=O)OC1(C)C.NCc1cc(F)ccc1CO.O=C(NCc1cc(F)ccc1CO)c1cc(Br)c[nH]1.O=C(O)c1cc(Br)c[nH]1.O=C1c2cc(Br)cn2CCN1Cc1cc(F)ccc1CO.O=CO[O-].[2H]CF.[C-]#[N+]c1cc(F)ccc1C(=O)OC.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane?
The InChIKey is QJWRNBHUCJEZNK-AUGUZFSVSA-M. The full InChI is InChI=1S/C21H26BFN2O4.C15H14BrFN2O2.C13H12BrFN2O2.C9H6FNO2.C8H10FNO.C5H4BrNO2.C4H8O.C2H4Br2.CH3F.CH2O3.CH4.2Cs.H/c1-20(2)21(3,4)29-22(28-20)16-10-18-19(27)25(8-7-24(18)12-16)11-15-9-17(23)6-5-14(15)13-26;16-12-6-14-15(21)19(4-3-18(14)8-12)7-11-5-13(17)2-1-10(11)9-20;14-10-4-12(16-6-10)13(19)17-5-9-3-11(15)2-1-8(9)7-18;1-11-8-5-6(10)3-4-7(8)9(12)13-2;9-8-2-1-6(5-11)7(3-8)4-10;6-3-1-4(5(8)9)7-2-3;1-2-4-5-3-1;3-1-2-4;1-2;2-1-4-3;;;;/h5-6,9-10,12,26H,7-8,11,13H2,1-4H3;1-2,5-6,8,20H,3-4,7,9H2;1-4,6,16,18H,5,7H2,(H,17,19);3-5H,2H3;1-3,11H,4-5,10H2;1-2,7H,(H,8,9);1-4H2;1-2H2;1H3;1,3H;1H4;;;/q;;;;;;;;;;;2*+1;-1/p-1/i;;;;;;;;1D;;;;;.
What are the key properties of dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane?
dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane has a molecular weight of 2243.81 g/mol, XLogP of 7.72, 17 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;[2-(aminomethyl)-4-fluorophenyl]methanol;7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;4-bromo-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;4-bromo-1H-pyrrole-2-carboxylic acid;deuterio(fluoro)methane;1,2-dibromoethane;2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;hydride;methane;methyl 4-fluoro-2-isocyanobenzoate;oxido formate;oxolane is sourced from PubChem (CID 161058103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).