ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C22H19FN4O3 — CID 155422165

IUPACethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2cc(F)ccc2cn1
InChIInChI=1S/C22H19FN4O3/c1-3-30-22(28)20-21(19-11-16-10-17(23)7-6-15(16)12-24-19)27(26-25-20)13-14-4-8-18(29-2)9-5-14/h4-12H,3,13H2,1-2H3
InChIKeyBKNYEGVKKWZSME-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.87
Rot. Bonds6

About ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422165) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422165
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Nameethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2cc(F)ccc2cn1
InChIInChI=1S/C22H19FN4O3/c1-3-30-22(28)20-21(19-11-16-10-17(23)7-6-15(16)12-24-19)27(26-25-20)13-14-4-8-18(29-2)9-5-14/h4-12H,3,13H2,1-2H3
InChIKeyBKNYEGVKKWZSME-UHFFFAOYSA-N
XLogP3.87
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422165) is ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1cc2cc(F)ccc2cn1.
What is the InChIKey of ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is BKNYEGVKKWZSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-3-30-22(28)20-21(19-11-16-10-17(23)7-6-15(16)12-24-19)27(26-25-20)13-14-4-8-18(29-2)9-5-14/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-fluoroisoquinolin-3-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).