N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C23H18FN7O3 — CID 58724447

IUPACN-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCOc1cc(C(=O)Nc2ncc[nH]2)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F
InChIInChI=1S/C23H18FN7O3/c1-2-34-16-10-14(20(32)30-22-25-7-8-26-22)18-19(17(16)24)29-23(28-18)31-21(33)15-9-12-5-3-4-6-13(12)11-27-15/h3-11H,2H2,1H3,(H2,25,26,30,32)(H2,28,29,31,33)
InChIKeyJMPIKMXEGGWBLD-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.88
Rot. Bonds6

About N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58724447) has the molecular formula C23H18FN7O3 and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58724447
Molecular FormulaC23H18FN7O3
Molecular Weight459.44 g/mol
Exact Mass459.15
IUPAC NameN-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCOc1cc(C(=O)Nc2ncc[nH]2)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F
InChIInChI=1S/C23H18FN7O3/c1-2-34-16-10-14(20(32)30-22-25-7-8-26-22)18-19(17(16)24)29-23(28-18)31-21(33)15-9-12-5-3-4-6-13(12)11-27-15/h3-11H,2H2,1H3,(H2,25,26,30,32)(H2,28,29,31,33)
InChIKeyJMPIKMXEGGWBLD-UHFFFAOYSA-N
XLogP3.88
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58724447) is N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CCOc1cc(C(=O)Nc2ncc[nH]2)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F.
What is the InChIKey of N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is JMPIKMXEGGWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O3/c1-2-34-16-10-14(20(32)30-22-25-7-8-26-22)18-19(17(16)24)29-23(28-18)31-21(33)15-9-12-5-3-4-6-13(12)11-27-15/h3-11H,2H2,1H3,(H2,25,26,30,32)(H2,28,29,31,33).
What are the key properties of N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 459.44 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethoxy-4-fluoro-7-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58724447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).