2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid

C20H19N3O3 — CID 58073825

IUPAC2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3ccc(N4CCCCCC4=O)cc3)nc12
InChIInChI=1S/C20H19N3O3/c24-17-7-2-1-3-12-23(17)14-10-8-13(9-11-14)19-21-16-6-4-5-15(20(25)26)18(16)22-19/h4-6,8-11H,1-3,7,12H2,(H,21,22)(H,25,26)
InChIKeyQTLYDQOIURUOPT-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.84
Rot. Bonds3

About 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid

2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073825) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58073825
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(-c3ccc(N4CCCCCC4=O)cc3)nc12
InChIInChI=1S/C20H19N3O3/c24-17-7-2-1-3-12-23(17)14-10-8-13(9-11-14)19-21-16-6-4-5-15(20(25)26)18(16)22-19/h4-6,8-11H,1-3,7,12H2,(H,21,22)(H,25,26)
InChIKeyQTLYDQOIURUOPT-UHFFFAOYSA-N
XLogP3.84
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-carboxy-1H-benzimidazol-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 67915177
2-(4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63030910
2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
CID 68701768
2-(3-methylthiophen-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 63032984
N-[4-(2-oxopiperidin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7687294
1-(4-aminophenyl)azepan-2-one
CID 58962781
2-pyrazin-2-yl-1H-benzimidazole-4-carboxylic acid
CID 63032968
1-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]pyrrolidin-2-one
CID 10974504
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
2-[3-(2-piperidin-1-ylethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 18676129
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
1-[4-(3-methylphenyl)phenyl]piperidin-2-one
CID 156557854

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid (CID 58073825) is 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(-c3ccc(N4CCCCCC4=O)cc3)nc12.
What is the InChIKey of 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is QTLYDQOIURUOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-17-7-2-1-3-12-23(17)14-10-8-13(9-11-14)19-21-16-6-4-5-15(20(25)26)18(16)22-19/h4-6,8-11H,1-3,7,12H2,(H,21,22)(H,25,26).
What are the key properties of 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid?
2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).