N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C22H15F2N7O3 — CID 58724446

IUPACN-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCOc1c(F)c(C(=O)Nc2ncc[nH]2)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F
InChIInChI=1S/C22H15F2N7O3/c1-34-18-14(23)13(20(33)31-21-25-6-7-26-21)16-17(15(18)24)29-22(28-16)30-19(32)12-8-10-4-2-3-5-11(10)9-27-12/h2-9H,1H3,(H2,25,26,31,33)(H2,28,29,30,32)
InChIKeySHKBSEREDGNQFH-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.63
Rot. Bonds5

About N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58724446) has the molecular formula C22H15F2N7O3 and a molecular weight of 463.40 g/mol. Its IUPAC name is N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58724446
Molecular FormulaC22H15F2N7O3
Molecular Weight463.40 g/mol
Exact Mass463.12
IUPAC NameN-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCOc1c(F)c(C(=O)Nc2ncc[nH]2)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F
InChIInChI=1S/C22H15F2N7O3/c1-34-18-14(23)13(20(33)31-21-25-6-7-26-21)16-17(15(18)24)29-22(28-16)30-19(32)12-8-10-4-2-3-5-11(10)9-27-12/h2-9H,1H3,(H2,25,26,31,33)(H2,28,29,30,32)
InChIKeySHKBSEREDGNQFH-UHFFFAOYSA-N
XLogP3.63
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58724446) is N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is COc1c(F)c(C(=O)Nc2ncc[nH]2)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F.
What is the InChIKey of N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is SHKBSEREDGNQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N7O3/c1-34-18-14(23)13(20(33)31-21-25-6-7-26-21)16-17(15(18)24)29-22(28-16)30-19(32)12-8-10-4-2-3-5-11(10)9-27-12/h2-9H,1H3,(H2,25,26,31,33)(H2,28,29,30,32).
What are the key properties of N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 463.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-difluoro-7-(1H-imidazol-2-ylcarbamoyl)-5-methoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58724446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).