8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C25H23FN6O — CID 136627183

IUPAC8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCCc1cc(F)ccc1C1OCCn2nc(-c3cc4cc(-n5cnc(C)c5)ccc4[nH]3)nc21
InChIInChI=1S/C25H23FN6O/c1-3-16-10-18(26)4-6-20(16)23-25-29-24(30-32(25)8-9-33-23)22-12-17-11-19(5-7-21(17)28-22)31-13-15(2)27-14-31/h4-7,10-14,23,28H,3,8-9H2,1-2H3
InChIKeyGJTXLGLXTMKBIQ-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.74
Rot. Bonds4

About 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (PubChem CID 136627183) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
PubChem CID136627183
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCCc1cc(F)ccc1C1OCCn2nc(-c3cc4cc(-n5cnc(C)c5)ccc4[nH]3)nc21
InChIInChI=1S/C25H23FN6O/c1-3-16-10-18(26)4-6-20(16)23-25-29-24(30-32(25)8-9-33-23)22-12-17-11-19(5-7-21(17)28-22)31-13-15(2)27-14-31/h4-7,10-14,23,28H,3,8-9H2,1-2H3
InChIKeyGJTXLGLXTMKBIQ-UHFFFAOYSA-N
XLogP4.74
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (CID 136627183) is 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is CCc1cc(F)ccc1C1OCCn2nc(-c3cc4cc(-n5cnc(C)c5)ccc4[nH]3)nc21.
What is the InChIKey of 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The InChIKey is GJTXLGLXTMKBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-3-16-10-18(26)4-6-20(16)23-25-29-24(30-32(25)8-9-33-23)22-12-17-11-19(5-7-21(17)28-22)31-13-15(2)27-14-31/h4-7,10-14,23,28H,3,8-9H2,1-2H3.
What are the key properties of 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine has a molecular weight of 442.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethyl-4-fluorophenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 136627183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).