[7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine

C66H68BCl2F2IN12O16 — CID 157131620

About [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine

[7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine (PubChem CID 157131620) has the molecular formula C66H68BCl2F2IN12O16 and a molecular weight of 1531.96 g/mol. Its IUPAC name is [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine
• PubChem CID: 157131620
• Molecular Formula: C66H68BCl2F2IN12O16
• Molecular Weight: 1531.96 g/mol
• Exact Mass: 1530.34
• IUPAC Name: [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine
• SMILES: CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(B(O)O)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc([N+](=O)[O-])c2C1=O.Fc1ccn2c(I)cnc2c1
• InChI: InChI=1S/C20H19FN4O3.C13H17BN2O5.C13H13ClN2O5.C13H15ClN2O3.C7H4FIN2/c1-20(2,3)28-19(27)25-10-13-12(4-5-14(22)17(13)18(25)26)15-9-23-16-8-11(21)6-7-24(15)16;1-13(2,3)21-12(18)16-6-7-8(14(19)20)4-5-9(15)10(7)11(16)17;1-13(2,3)21-12(18)15-6-7-8(14)4-5-9(16(19)20)10(7)11(15)17;1-13(2,3)19-12(18)16-6-7-8(14)4-5-9(15)10(7)11(16)17;8-5-1-2-11-6(9)4-10-7(11)3-5/h4-9H,10,22H2,1-3H3;4-5,19-20H,6,15H2,1-3H3;4-5H,6H2,1-3H3;4-5H,6,15H2,1-3H3;1-4H
• InChIKey: AJDJVHRZKCFCQX-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 382.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 3
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.96
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine?

The IUPAC name of [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine (CID 157131620) is [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine.

What is the SMILES notation for [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine?

The canonical SMILES for [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine is CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(B(O)O)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(N)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ccc([N+](=O)[O-])c2C1=O.Fc1ccn2c(I)cnc2c1.

What is the InChIKey of [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine?

The InChIKey is AJDJVHRZKCFCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3.C13H17BN2O5.C13H13ClN2O5.C13H15ClN2O3.C7H4FIN2/c1-20(2,3)28-19(27)25-10-13-12(4-5-14(22)17(13)18(25)26)15-9-23-16-8-11(21)6-7-24(15)16;1-13(2,3)21-12(18)16-6-7-8(14(19)20)4-5-9(15)10(7)11(16)17;1-13(2,3)21-12(18)15-6-7-8(14)4-5-9(16(19)20)10(7)11(15)17;1-13(2,3)19-12(18)16-6-7-8(14)4-5-9(15)10(7)11(16)17;8-5-1-2-11-6(9)4-10-7(11)3-5/h4-9H,10,22H2,1-3H3;4-5,19-20H,6,15H2,1-3H3;4-5H,6H2,1-3H3;4-5H,6,15H2,1-3H3;1-4H.

What are the key properties of [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine?

[7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine has a molecular weight of 1531.96 g/mol, XLogP of 11.48, 3 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [7-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid;tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-amino-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine is sourced from PubChem (CID 157131620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).