methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate

C21H17FN4O4 — CID 66940338

IUPACmethyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate
SMILESCCOc1cc(C(=O)OC)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F
InChIInChI=1S/C21H17FN4O4/c1-3-30-15-9-13(20(28)29-2)17-18(16(15)22)25-21(24-17)26-19(27)14-8-11-6-4-5-7-12(11)10-23-14/h4-10H,3H2,1-2H3,(H2,24,25,26,27)
InChIKeyPNHVKYRFJCTEPI-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.69
Rot. Bonds5

About methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate

methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate (PubChem CID 66940338) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate
PubChem CID66940338
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Namemethyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate
SMILESCCOc1cc(C(=O)OC)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F
InChIInChI=1S/C21H17FN4O4/c1-3-30-15-9-13(20(28)29-2)17-18(16(15)22)25-21(24-17)26-19(27)14-8-11-6-4-5-7-12(11)10-23-14/h4-10H,3H2,1-2H3,(H2,24,25,26,27)
InChIKeyPNHVKYRFJCTEPI-UHFFFAOYSA-N
XLogP3.69
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate (CID 66940338) is methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate is CCOc1cc(C(=O)OC)c2[nH]c(NC(=O)c3cc4ccccc4cn3)nc2c1F.
What is the InChIKey of methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate?
The InChIKey is PNHVKYRFJCTEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-3-30-15-9-13(20(28)29-2)17-18(16(15)22)25-21(24-17)26-19(27)14-8-11-6-4-5-7-12(11)10-23-14/h4-10H,3H2,1-2H3,(H2,24,25,26,27).
What are the key properties of methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate?
methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate has a molecular weight of 408.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethoxy-7-fluoro-2-(isoquinoline-3-carbonylamino)-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 66940338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).