methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate

C20H14F2N4O4 — CID 66940445

IUPACmethyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)c(OC)c(F)c2nc(NC(=O)c3cc4ccccc4cn3)[nH]c12
InChIInChI=1S/C20H14F2N4O4/c1-29-17-13(21)12(19(28)30-2)15-16(14(17)22)25-20(24-15)26-18(27)11-7-9-5-3-4-6-10(9)8-23-11/h3-8H,1-2H3,(H2,24,25,26,27)
InChIKeyBOWNURXYFXHEMD-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.44
Rot. Bonds4

About methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate

methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate (PubChem CID 66940445) has the molecular formula C20H14F2N4O4 and a molecular weight of 412.35 g/mol. Its IUPAC name is methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate
PubChem CID66940445
Molecular FormulaC20H14F2N4O4
Molecular Weight412.35 g/mol
Exact Mass412.10
IUPAC Namemethyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)c(OC)c(F)c2nc(NC(=O)c3cc4ccccc4cn3)[nH]c12
InChIInChI=1S/C20H14F2N4O4/c1-29-17-13(21)12(19(28)30-2)15-16(14(17)22)25-20(24-15)26-18(27)11-7-9-5-3-4-6-10(9)8-23-11/h3-8H,1-2H3,(H2,24,25,26,27)
InChIKeyBOWNURXYFXHEMD-UHFFFAOYSA-N
XLogP3.44
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate (CID 66940445) is methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate is COC(=O)c1c(F)c(OC)c(F)c2nc(NC(=O)c3cc4ccccc4cn3)[nH]c12.
What is the InChIKey of methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate?
The InChIKey is BOWNURXYFXHEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O4/c1-29-17-13(21)12(19(28)30-2)15-16(14(17)22)25-20(24-15)26-18(27)11-7-9-5-3-4-6-10(9)8-23-11/h3-8H,1-2H3,(H2,24,25,26,27).
What are the key properties of methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate?
methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate has a molecular weight of 412.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-difluoro-2-(isoquinoline-3-carbonylamino)-6-methoxy-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 66940445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).