lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride

C77H72BCl4F3LiN3O18S — CID 158883383

IUPAClithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cc(Cl)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2cc(Cl)oc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3oc(Cl)cc23)c1F.NCc1cccc(B(O)O)c1F.[Li+].[OH-]
InChIInChI=1S/C26H23ClFNO4.C24H19ClFNO4.C20H19ClO7S.C7H9BFNO2.ClH.Li.H2O/c1-2-31-25(30)12-17-6-3-4-9-22(17)32-15-16-10-20(21-13-24(27)33-23(21)11-16)19-8-5-7-18(14-29)26(19)28;25-22-11-19-18(17-6-3-5-16(12-27)24(17)26)8-14(9-21(19)31-22)13-30-20-7-2-1-4-15(20)10-23(28)29;1-3-25-20(22)10-14-6-4-5-7-16(14)26-12-13-8-17-15(11-19(21)27-17)18(9-13)28-29(2,23)24;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-11,13H,2,12,14-15,29H2,1H3;1-9,11H,10,12-13,27H2,(H,28,29);4-9,11H,3,10,12H2,1-2H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
InChIKeyYLHHVTJUJNJZRS-UHFFFAOYSA-M
MW1576.05 g/mol
LogP11.92
Rot. Bonds25

About lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride

lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158883383) has the molecular formula C77H72BCl4F3LiN3O18S and a molecular weight of 1576.05 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

Compound Namelithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
PubChem CID158883383
Molecular FormulaC77H72BCl4F3LiN3O18S
Molecular Weight1576.05 g/mol
Exact Mass1573.35
IUPAC Namelithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cc(Cl)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2cc(Cl)oc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3oc(Cl)cc23)c1F.NCc1cccc(B(O)O)c1F.[Li+].[OH-]
InChIInChI=1S/C26H23ClFNO4.C24H19ClFNO4.C20H19ClO7S.C7H9BFNO2.ClH.Li.H2O/c1-2-31-25(30)12-17-6-3-4-9-22(17)32-15-16-10-20(21-13-24(27)33-23(21)11-16)19-8-5-7-18(14-29)26(19)28;25-22-11-19-18(17-6-3-5-16(12-27)24(17)26)8-14(9-21(19)31-22)13-30-20-7-2-1-4-15(20)10-23(28)29;1-3-25-20(22)10-14-6-4-5-7-16(14)26-12-13-8-17-15(11-19(21)27-17)18(9-13)28-29(2,23)24;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-11,13H,2,12,14-15,29H2,1H3;1-9,11H,10,12-13,27H2,(H,28,29);4-9,11H,3,10,12H2,1-2H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
InChIKeyYLHHVTJUJNJZRS-UHFFFAOYSA-M
XLogP11.92
TPSA348.90 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001576.05
LogP ≤ 511.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride with MolForge

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Related Compounds

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;hydroxide
CID 159691109
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 146249506
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 167617122
sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 158858538
lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 160970252
ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
CID 175480035
ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
CID 156570065
lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride
CID 162196591
CID 167619354
CID 167619354
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate
CID 175090189

Frequently Asked Questions

What is the IUPAC name of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?
The IUPAC name of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 158883383) is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.
What is the SMILES notation for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?
The canonical SMILES for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cc(Cl)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2cc(Cl)oc2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3oc(Cl)cc23)c1F.NCc1cccc(B(O)O)c1F.[Li+].[OH-].
What is the InChIKey of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?
The InChIKey is YLHHVTJUJNJZRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23ClFNO4.C24H19ClFNO4.C20H19ClO7S.C7H9BFNO2.ClH.Li.H2O/c1-2-31-25(30)12-17-6-3-4-9-22(17)32-15-16-10-20(21-13-24(27)33-23(21)11-16)19-8-5-7-18(14-29)26(19)28;25-22-11-19-18(17-6-3-5-16(12-27)24(17)26)8-14(9-21(19)31-22)13-30-20-7-2-1-4-15(20)10-23(28)29;1-3-25-20(22)10-14-6-4-5-7-16(14)26-12-13-8-17-15(11-19(21)27-17)18(9-13)28-29(2,23)24;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-11,13H,2,12,14-15,29H2,1H3;1-9,11H,10,12-13,27H2,(H,28,29);4-9,11H,3,10,12H2,1-2H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1.
What are the key properties of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?
lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1576.05 g/mol, XLogP of 11.92, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158883383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).