1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid

C23H15F2N7O5 — CID 66940187

IUPAC1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid
SMILESCOc1c(F)c(C(=O)Nc2ncc[nH]2)c2c(nc(C(N)=O)n2-c2nc(C(=O)O)cc3ccccc23)c1F
InChIInChI=1S/C23H15F2N7O5/c1-37-17-13(24)12(21(34)31-23-27-6-7-28-23)16-15(14(17)25)30-20(18(26)33)32(16)19-10-5-3-2-4-9(10)8-11(29-19)22(35)36/h2-8H,1H3,(H2,26,33)(H,35,36)(H2,27,28,31,34)
InChIKeyJWBZQSLRUQCZMU-UHFFFAOYSA-N
MW507.41 g/mol
LogP2.63
Rot. Bonds6

About 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid

1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid (PubChem CID 66940187) has the molecular formula C23H15F2N7O5 and a molecular weight of 507.41 g/mol. Its IUPAC name is 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid
PubChem CID66940187
Molecular FormulaC23H15F2N7O5
Molecular Weight507.41 g/mol
Exact Mass507.11
IUPAC Name1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid
SMILESCOc1c(F)c(C(=O)Nc2ncc[nH]2)c2c(nc(C(N)=O)n2-c2nc(C(=O)O)cc3ccccc23)c1F
InChIInChI=1S/C23H15F2N7O5/c1-37-17-13(24)12(21(34)31-23-27-6-7-28-23)16-15(14(17)25)30-20(18(26)33)32(16)19-10-5-3-2-4-9(10)8-11(29-19)22(35)36/h2-8H,1H3,(H2,26,33)(H,35,36)(H2,27,28,31,34)
InChIKeyJWBZQSLRUQCZMU-UHFFFAOYSA-N
XLogP2.63
TPSA178.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(6-methoxy-1H-benzimidazol-2-yl)-1H-indole-6-carboxylate
CID 44528858
1-(7-imidazol-1-yl-4-methoxy-1H-indol-3-yl)-2-[4-(1-isoquinolyl)piperazin-1-yl]ethane-1,2-dione
CID 5279743
US12011444, Example 323
CID 135333603
US12011444, Example 470
CID 156759896
N-[3-(1,2-dimethyl-1H-imidazol-5-yl)-5-methoxyphenyl]6-fluoro-9H-carbazol-1-carboxamide
CID 17839749
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide
CID 58026488
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-6-(trifluoromethoxy)isoquinoline-3-carboxamide
CID 58026604
6-methoxy-N-pyridin-2-yl-2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 58278988
isoquinoline-3-carboxylic acid [4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzoimidazol-2-yl]-amide
CID 58724446
Isoquinoline-3-carboxylic acid [5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzoimidazol-2-yl]-amide
CID 58724447
6-Ethoxy-7-fluoro-2-[(isoquinoline-3-carbonyl)-amino]-3h-benzoimidazole-4-carboxylic acid methyl ester
CID 66940338
5,7-difluoro-2-[(isoquinoline-3-carbonyl)-amino]-6-methoxy-3H-benzoimidazole-4-carboxylic acid methyl ester
CID 66940445

Frequently Asked Questions

What is the IUPAC name of 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid (CID 66940187) is 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid is COc1c(F)c(C(=O)Nc2ncc[nH]2)c2c(nc(C(N)=O)n2-c2nc(C(=O)O)cc3ccccc23)c1F.
What is the InChIKey of 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid?
The InChIKey is JWBZQSLRUQCZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N7O5/c1-37-17-13(24)12(21(34)31-23-27-6-7-28-23)16-15(14(17)25)30-20(18(26)33)32(16)19-10-5-3-2-4-9(10)8-11(29-19)22(35)36/h2-8H,1H3,(H2,26,33)(H,35,36)(H2,27,28,31,34).
What are the key properties of 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid?
1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid has a molecular weight of 507.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-carbamoyl-4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxybenzimidazol-1-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66940187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).