tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine

C137H145BCl3F3IN21O27 — CID 158750499

IUPACtert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine
SMILESCC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(B3OC(C)(C)C(C)(C)O3)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.Fc1ccn2c(I)cnc2c1.OC1(c2ccc(Cl)nc2)CCOC1
InChIInChI=1S/2C29H28FN5O5.C28H36BN3O7.C22H24ClN3O5.C13H15ClN2O3.C9H10ClNO2.C7H4FIN2/c2*1-28(2,3)40-27(37)35-15-20-19(22-14-32-24-12-18(30)8-10-34(22)24)5-6-21(25(20)26(35)36)33-23-7-4-17(13-31-23)29(38)9-11-39-16-29;1-25(2,3)37-24(34)32-15-18-19(29-38-26(4,5)27(6,7)39-29)9-10-20(22(18)23(32)33)31-21-11-8-17(14-30-21)28(35)12-13-36-16-28;1-21(2,3)31-20(28)26-11-14-15(23)5-6-16(18(14)19(26)27)25-17-7-4-13(10-24-17)22(29)8-9-30-12-22;1-13(2,3)19-12(18)16-6-7-8(14)4-5-9(15)10(7)11(16)17;10-8-2-1-7(5-11-8)9(12)3-4-13-6-9;8-5-1-2-11-6(9)4-10-7(11)3-5/h2*4-8,10,12-14,38H,9,11,15-16H2,1-3H3,(H,31,33);8-11,14,35H,12-13,15-16H2,1-7H3,(H,30,31);4-7,10,29H,8-9,11-12H2,1-3H3,(H,24,25);4-5H,6,15H2,1-3H3;1-2,5,12H,3-4,6H2;1-4H
InChIKeyINKLJGXNIGXNRX-UHFFFAOYSA-N
MW2818.86 g/mol
LogP23.39
Rot. Bonds16

About tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine

tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine (PubChem CID 158750499) has the molecular formula C137H145BCl3F3IN21O27 and a molecular weight of 2818.86 g/mol. Its IUPAC name is tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine.

Molecular Properties

Compound Nametert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine
PubChem CID158750499
Molecular FormulaC137H145BCl3F3IN21O27
Molecular Weight2818.86 g/mol
Exact Mass2815.88
IUPAC Nametert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine
SMILESCC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(B3OC(C)(C)C(C)(C)O3)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.Fc1ccn2c(I)cnc2c1.OC1(c2ccc(Cl)nc2)CCOC1
InChIInChI=1S/2C29H28FN5O5.C28H36BN3O7.C22H24ClN3O5.C13H15ClN2O3.C9H10ClNO2.C7H4FIN2/c2*1-28(2,3)40-27(37)35-15-20-19(22-14-32-24-12-18(30)8-10-34(22)24)5-6-21(25(20)26(35)36)33-23-7-4-17(13-31-23)29(38)9-11-39-16-29;1-25(2,3)37-24(34)32-15-18-19(29-38-26(4,5)27(6,7)39-29)9-10-20(22(18)23(32)33)31-21-11-8-17(14-30-21)28(35)12-13-36-16-28;1-21(2,3)31-20(28)26-11-14-15(23)5-6-16(18(14)19(26)27)25-17-7-4-13(10-24-17)22(29)8-9-30-12-22;1-13(2,3)19-12(18)16-6-7-8(14)4-5-9(15)10(7)11(16)17;10-8-2-1-7(5-11-8)9(12)3-4-13-6-9;8-5-1-2-11-6(9)4-10-7(11)3-5/h2*4-8,10,12-14,38H,9,11,15-16H2,1-3H3,(H,31,33);8-11,14,35H,12-13,15-16H2,1-7H3,(H,30,31);4-7,10,29H,8-9,11-12H2,1-3H3,(H,24,25);4-5H,6,15H2,1-3H3;1-2,5,12H,3-4,6H2;1-4H
InChIKeyINKLJGXNIGXNRX-UHFFFAOYSA-N
XLogP23.39
TPSA589.30 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds16
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002818.86
LogP ≤ 523.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine?
The IUPAC name of tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine (CID 158750499) is tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine.
What is the SMILES notation for tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine?
The canonical SMILES for tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine is CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(B3OC(C)(C)C(C)(C)O3)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Nc3ccc(C4(O)CCOC4)cn3)c2C1=O.Fc1ccn2c(I)cnc2c1.OC1(c2ccc(Cl)nc2)CCOC1.
What is the InChIKey of tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine?
The InChIKey is INKLJGXNIGXNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H28FN5O5.C28H36BN3O7.C22H24ClN3O5.C13H15ClN2O3.C9H10ClNO2.C7H4FIN2/c2*1-28(2,3)40-27(37)35-15-20-19(22-14-32-24-12-18(30)8-10-34(22)24)5-6-21(25(20)26(35)36)33-23-7-4-17(13-31-23)29(38)9-11-39-16-29;1-25(2,3)37-24(34)32-15-18-19(29-38-26(4,5)27(6,7)39-29)9-10-20(22(18)23(32)33)31-21-11-8-17(14-30-21)28(35)12-13-36-16-28;1-21(2,3)31-20(28)26-11-14-15(23)5-6-16(18(14)19(26)27)25-17-7-4-13(10-24-17)22(29)8-9-30-12-22;1-13(2,3)19-12(18)16-6-7-8(14)4-5-9(15)10(7)11(16)17;10-8-2-1-7(5-11-8)9(12)3-4-13-6-9;8-5-1-2-11-6(9)4-10-7(11)3-5/h2*4-8,10,12-14,38H,9,11,15-16H2,1-3H3,(H,31,33);8-11,14,35H,12-13,15-16H2,1-7H3,(H,30,31);4-7,10,29H,8-9,11-12H2,1-3H3,(H,24,25);4-5H,6,15H2,1-3H3;1-2,5,12H,3-4,6H2;1-4H.
What are the key properties of tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine?
tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine has a molecular weight of 2818.86 g/mol, XLogP of 23.39, 16 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine is sourced from PubChem (CID 158750499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).