2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid

C103H106I6N20O17S — CID 158487775

About 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid

2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid (PubChem CID 158487775) has the molecular formula C103H106I6N20O17S and a molecular weight of 2689.59 g/mol. Its IUPAC name is 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid
• PubChem CID: 158487775
• Molecular Formula: C103H106I6N20O17S
• Molecular Weight: 2689.59 g/mol
• Exact Mass: 2688.20
• IUPAC Name: 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid
• SMILES: CCCN1CC(=O)Nc2cc(I)ccc2C1=O.CCCN1CC(=S)Nc2cc(I)ccc2C1=O.CCCN1Cc2ncc(C)n2-c2cc(C(=O)O)ccc2C1=O.CCCN1Cc2ncc(C)n2-c2cc(I)ccc2C1=O.CCCNC(=O)c1ccc(I)cc1N.Cc1cnc2n1-c1cc(C(=O)N(C)Cc3cccc(N)n3)ccc1C(=O)N(CCC(=O)O)C2.Nc1cc(I)ccc1C(=O)O.O=c1[nH]c2cc(I)ccc2c(=O)o1
• InChI: InChI=1S/C23H24N6O4.C16H17N3O3.C15H16IN3O.C12H13IN2O2.C12H13IN2OS.C10H13IN2O.C8H4INO3.C7H6INO2/c1-14-11-25-20-13-28(9-8-21(30)31)23(33)17-7-6-15(10-18(17)29(14)20)22(32)27(2)12-16-4-3-5-19(24)26-16;1-3-6-18-9-14-17-8-10(2)19(14)13-7-11(16(21)22)4-5-12(13)15(18)20;1-3-6-18-9-14-17-8-10(2)19(14)13-7-11(16)4-5-12(13)15(18)20;1-2-5-15-7-11(16)14-10-6-8(13)3-4-9(10)12(15)17;1-2-5-15-7-11(17)14-10-6-8(13)3-4-9(10)12(15)16;1-2-5-13-10(14)8-4-3-7(11)6-9(8)12;9-4-1-2-5-6(3-4)10-8(12)13-7(5)11;8-4-1-2-5(7(10)11)6(9)3-4/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,24,26)(H,30,31);4-5,7-8H,3,6,9H2,1-2H3,(H,21,22);4-5,7-8H,3,6,9H2,1-2H3;3-4,6H,2,5,7H2,1H3,(H,14,16);3-4,6H,2,5,7H2,1H3,(H,14,17);3-4,6H,2,5,12H2,1H3,(H,13,14);1-3H,(H,10,12);1-3H,9H2,(H,10,11)
• InChIKey: HIHUMBZWCUQZML-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 511.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2689.59
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid?

The IUPAC name of 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid (CID 158487775) is 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid.

What is the SMILES notation for 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid?

The canonical SMILES for 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid is CCCN1CC(=O)Nc2cc(I)ccc2C1=O.CCCN1CC(=S)Nc2cc(I)ccc2C1=O.CCCN1Cc2ncc(C)n2-c2cc(C(=O)O)ccc2C1=O.CCCN1Cc2ncc(C)n2-c2cc(I)ccc2C1=O.CCCNC(=O)c1ccc(I)cc1N.Cc1cnc2n1-c1cc(C(=O)N(C)Cc3cccc(N)n3)ccc1C(=O)N(CCC(=O)O)C2.Nc1cc(I)ccc1C(=O)O.O=c1[nH]c2cc(I)ccc2c(=O)o1.

What is the InChIKey of 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid?

The InChIKey is HIHUMBZWCUQZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4.C16H17N3O3.C15H16IN3O.C12H13IN2O2.C12H13IN2OS.C10H13IN2O.C8H4INO3.C7H6INO2/c1-14-11-25-20-13-28(9-8-21(30)31)23(33)17-7-6-15(10-18(17)29(14)20)22(32)27(2)12-16-4-3-5-19(24)26-16;1-3-6-18-9-14-17-8-10(2)19(14)13-7-11(16(21)22)4-5-12(13)15(18)20;1-3-6-18-9-14-17-8-10(2)19(14)13-7-11(16)4-5-12(13)15(18)20;1-2-5-15-7-11(16)14-10-6-8(13)3-4-9(10)12(15)17;1-2-5-15-7-11(17)14-10-6-8(13)3-4-9(10)12(15)16;1-2-5-13-10(14)8-4-3-7(11)6-9(8)12;9-4-1-2-5-6(3-4)10-8(12)13-7(5)11;8-4-1-2-5(7(10)11)6(9)3-4/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,24,26)(H,30,31);4-5,7-8H,3,6,9H2,1-2H3,(H,21,22);4-5,7-8H,3,6,9H2,1-2H3;3-4,6H,2,5,7H2,1H3,(H,14,16);3-4,6H,2,5,7H2,1H3,(H,14,17);3-4,6H,2,5,12H2,1H3,(H,13,14);1-3H,(H,10,12);1-3H,9H2,(H,10,11).

What are the key properties of 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid?

2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid has a molecular weight of 2689.59 g/mol, XLogP of 16.92, 19 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-iodobenzoic acid;2-amino-4-iodo-N-propylbenzamide;3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;7-iodo-1H-3,1-benzoxazine-2,4-dione;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;8-iodo-4-propyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione;8-iodo-4-propyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-5-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid is sourced from PubChem (CID 158487775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).