3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid

C21H22N4O4 — CID 44591155

IUPAC3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid
SMILESCn1c(N)nc2c(Oc3ccc4c(c3)CCCN(CCC(=O)O)C4=O)cccc21
InChIInChI=1S/C21H22N4O4/c1-24-16-5-2-6-17(19(16)23-21(24)22)29-14-7-8-15-13(12-14)4-3-10-25(20(15)28)11-9-18(26)27/h2,5-8,12H,3-4,9-11H2,1H3,(H2,22,23)(H,26,27)
InChIKeyAGJHDEIJXGZDRQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.81
Rot. Bonds5

About 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid

3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid (PubChem CID 44591155) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid
PubChem CID44591155
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid
SMILESCn1c(N)nc2c(Oc3ccc4c(c3)CCCN(CCC(=O)O)C4=O)cccc21
InChIInChI=1S/C21H22N4O4/c1-24-16-5-2-6-17(19(16)23-21(24)22)29-14-7-8-15-13(12-14)4-3-10-25(20(15)28)11-9-18(26)27/h2,5-8,12H,3-4,9-11H2,1H3,(H2,22,23)(H,26,27)
InChIKeyAGJHDEIJXGZDRQ-UHFFFAOYSA-N
XLogP2.81
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-Oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]-3-pyridin-3-ylpropanoic acid
CID 135949396
(11E)-11-[2-(4,6-dimethoxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10456019
11-[2-(5,7-Dimethoxy-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 11744063
3-[[1-Methyl-6-(4-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 25115507
3-(4-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy)benzamido)propanoic acid
CID 44591126
3-(5-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy)-1-oxoisoindolin-2-yl)propanoic acid
CID 44591153
3-(6-(2-amino-1-methyl-1H-benzo[d]imidazol-4-yloxy)-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid
CID 44591154
3-[[1-Methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 68661587
3-Benzo[1,3]dioxol-5-yl-3-[1-oxo-6-(1,2,3,4-tetrahydro-benzo[4,5]imidazo[1,2-a]pyrimidin-9-yloxy)-3,4-dihydro-1H-isoquinolin-2-yl]-propionic acid
CID 135983770
3-[1-Oxo-6-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-9-yloxy)-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 135983772
(11E)-11-[2-(4-hydroxybenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10430971
{4-[2,6-Dimethyl-3-(methyl-{2-[3-(4-methylcarbamoyl-phenyl)-acryloylamino]-acetyl}-amino)-benzyloxy]-1-methyl-1H-benzoimidazol-2-yl}-acetic acid ethyl ester
CID 10603982

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid?
The IUPAC name of 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid (CID 44591155) is 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid is Cn1c(N)nc2c(Oc3ccc4c(c3)CCCN(CCC(=O)O)C4=O)cccc21.
What is the InChIKey of 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid?
The InChIKey is AGJHDEIJXGZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-24-16-5-2-6-17(19(16)23-21(24)22)29-14-7-8-15-13(12-14)4-3-10-25(20(15)28)11-9-18(26)27/h2,5-8,12H,3-4,9-11H2,1H3,(H2,22,23)(H,26,27).
What are the key properties of 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid?
3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]propanoic acid is sourced from PubChem (CID 44591155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).