4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid

C19H20BrN5O3 — CID 122625712

About 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid

4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid (PubChem CID 122625712) has the molecular formula C19H20BrN5O3 and a molecular weight of 446.31 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid
• PubChem CID: 122625712
• Molecular Formula: C19H20BrN5O3
• Molecular Weight: 446.31 g/mol
• Exact Mass: 445.07
• IUPAC Name: 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid
• SMILES: COc1ncc(Br)cc1-c1nc2ccc(N3CCCN(C(=O)O)CC3)cc2[nH]1
• InChI: InChI=1S/C19H20BrN5O3/c1-28-18-14(9-12(20)11-21-18)17-22-15-4-3-13(10-16(15)23-17)24-5-2-6-25(8-7-24)19(26)27/h3-4,9-11H,2,5-8H2,1H3,(H,22,23)(H,26,27)
• InChIKey: ZQMCWZYKJXNBGV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.31
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid?

The IUPAC name of 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid (CID 122625712) is 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid.

What is the SMILES notation for 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid?

The canonical SMILES for 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid is COc1ncc(Br)cc1-c1nc2ccc(N3CCCN(C(=O)O)CC3)cc2[nH]1.

What is the InChIKey of 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid?

The InChIKey is ZQMCWZYKJXNBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O3/c1-28-18-14(9-12(20)11-21-18)17-22-15-4-3-13(10-16(15)23-17)24-5-2-6-25(8-7-24)19(26)27/h3-4,9-11H,2,5-8H2,1H3,(H,22,23)(H,26,27).

What are the key properties of 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid?

4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 446.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-bromo-2-methoxy-3-pyridinyl)-3H-benzimidazol-5-yl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 122625712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).