2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid

C84H71ClF7I5N18O16 — CID 158515817

About 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid

2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid (PubChem CID 158515817) has the molecular formula C84H71ClF7I5N18O16 and a molecular weight of 2391.56 g/mol. Its IUPAC name is 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid.

Molecular Properties

• Compound Name: 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid
• PubChem CID: 158515817
• Molecular Formula: C84H71ClF7I5N18O16
• Molecular Weight: 2391.56 g/mol
• Exact Mass: 2390.01
• IUPAC Name: 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid
• SMILES: Cc1noc(-c2cc3cc(I)cc(F)c3nc2Cl)n1.Cc1noc(-c2cc3cc(I)cc(F)c3nc2N2CCC3(CC2)OCCO3)n1.Cc1noc(CC(=O)O)n1.Nc1c(F)cc(I)cc1C(=O)O.Nc1c(F)cc(I)cc1C=O.Nc1c(F)cc(I)cc1CO.Nc1c(F)cccc1C(=O)O.[C-]#[N+]c1cc(F)c2nc(N3CCC4(CC3)OCCO4)c(-c3nc(C)no3)cc2c1
• InChI: InChI=1S/C20H18FN5O3.C19H18FIN4O3.C12H6ClFIN3O.C7H5FINO2.C7H7FINO.C7H5FINO.C7H6FNO2.C5H6N2O3/c1-12-23-19(29-25-12)15-10-13-9-14(22-2)11-16(21)17(13)24-18(15)26-5-3-20(4-6-26)27-7-8-28-20;1-11-22-18(28-24-11)14-9-12-8-13(21)10-15(20)16(12)23-17(14)25-4-2-19(3-5-25)26-6-7-27-19;1-5-16-12(19-18-5)8-3-6-2-7(15)4-9(14)10(6)17-11(8)13;8-5-2-3(9)1-4(6(5)10)7(11)12;2*8-6-2-5(9)1-4(3-11)7(6)10;8-5-3-1-2-4(6(5)9)7(10)11;1-3-6-4(10-7-3)2-5(8)9/h9-11H,3-8H2,1H3;8-10H,2-7H2,1H3;2-4H,1H3;1-2H,10H2,(H,11,12);1-2,11H,3,10H2;1-3H,10H2;1-3H,9H2,(H,10,11);2H2,1H3,(H,8,9)
• InChIKey: HLPNVOJCCOQLIT-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 495.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2391.56
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid?

The IUPAC name of 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid (CID 158515817) is 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid.

What is the SMILES notation for 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid?

The canonical SMILES for 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid is Cc1noc(-c2cc3cc(I)cc(F)c3nc2Cl)n1.Cc1noc(-c2cc3cc(I)cc(F)c3nc2N2CCC3(CC2)OCCO3)n1.Cc1noc(CC(=O)O)n1.Nc1c(F)cc(I)cc1C(=O)O.Nc1c(F)cc(I)cc1C=O.Nc1c(F)cc(I)cc1CO.Nc1c(F)cccc1C(=O)O.[C-]#[N+]c1cc(F)c2nc(N3CCC4(CC3)OCCO4)c(-c3nc(C)no3)cc2c1.

What is the InChIKey of 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid?

The InChIKey is HLPNVOJCCOQLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3.C19H18FIN4O3.C12H6ClFIN3O.C7H5FINO2.C7H7FINO.C7H5FINO.C7H6FNO2.C5H6N2O3/c1-12-23-19(29-25-12)15-10-13-9-14(22-2)11-16(21)17(13)24-18(15)26-5-3-20(4-6-26)27-7-8-28-20;1-11-22-18(28-24-11)14-9-12-8-13(21)10-15(20)16(12)23-17(14)25-4-2-19(3-5-25)26-6-7-27-19;1-5-16-12(19-18-5)8-3-6-2-7(15)4-9(14)10(6)17-11(8)13;8-5-2-3(9)1-4(6(5)10)7(11)12;2*8-6-2-5(9)1-4(3-11)7(6)10;8-5-3-1-2-4(6(5)9)7(10)11;1-3-6-4(10-7-3)2-5(8)9/h9-11H,3-8H2,1H3;8-10H,2-7H2,1H3;2-4H,1H3;1-2H,10H2,(H,11,12);1-2,11H,3,10H2;1-3H,10H2;1-3H,9H2,(H,10,11);2H2,1H3,(H,8,9).

What are the key properties of 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid?

2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid has a molecular weight of 2391.56 g/mol, XLogP of 17.45, 11 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-fluorobenzoic acid;2-amino-3-fluoro-5-iodobenzaldehyde;2-amino-3-fluoro-5-iodobenzoic acid;(2-amino-3-fluoro-5-iodophenyl)methanol;5-(2-chloro-8-fluoro-6-iodoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;8-[8-fluoro-6-iodo-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;8-[8-fluoro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane;2-(3-methyl-1,2,4-oxadiazol-5-yl)acetic acid is sourced from PubChem (CID 158515817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).