ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate

C21H19FN4O3 — CID 23158125

IUPACethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate
SMILESCCOC(=O)CN1Cc2cc(-c3nnn(-c4ccc(F)cc4)c3C)ccc2C1=O
InChIInChI=1S/C21H19FN4O3/c1-3-29-19(27)12-25-11-15-10-14(4-9-18(15)21(25)28)20-13(2)26(24-23-20)17-7-5-16(22)6-8-17/h4-10H,3,11-12H2,1-2H3
InChIKeyLYDPVUJCWQEEBD-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate

ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate (PubChem CID 23158125) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate
PubChem CID23158125
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Nameethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate
SMILESCCOC(=O)CN1Cc2cc(-c3nnn(-c4ccc(F)cc4)c3C)ccc2C1=O
InChIInChI=1S/C21H19FN4O3/c1-3-29-19(27)12-25-11-15-10-14(4-9-18(15)21(25)28)20-13(2)26(24-23-20)17-7-5-16(22)6-8-17/h4-10H,3,11-12H2,1-2H3
InChIKeyLYDPVUJCWQEEBD-UHFFFAOYSA-N
XLogP2.90
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate (CID 23158125) is ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate is CCOC(=O)CN1Cc2cc(-c3nnn(-c4ccc(F)cc4)c3C)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate?
The InChIKey is LYDPVUJCWQEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-3-29-19(27)12-25-11-15-10-14(4-9-18(15)21(25)28)20-13(2)26(24-23-20)17-7-5-16(22)6-8-17/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate?
ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate has a molecular weight of 394.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 23158125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).