3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

C26H25F2N7O — CID 58398328

IUPAC3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
SMILESCCCCC1(c2noc(C)n2)N[C@@H](c2nc(-c3ccc(F)cc3)n[nH]2)Cc2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C26H25F2N7O/c1-3-4-11-26(25-29-14(2)36-35-25)22-19(18-10-9-17(28)12-20(18)30-22)13-21(32-26)24-31-23(33-34-24)15-5-7-16(27)8-6-15/h5-10,12,21,30,32H,3-4,11,13H2,1-2H3,(H,31,33,34)/t21-,26?/m1/s1
InChIKeyUJSZOYBRKNUFQQ-OSMGYRLQSA-N
MW489.53 g/mol
LogP5.24
Rot. Bonds6

About 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole

3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (PubChem CID 58398328) has the molecular formula C26H25F2N7O and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
PubChem CID58398328
Molecular FormulaC26H25F2N7O
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole
SMILESCCCCC1(c2noc(C)n2)N[C@@H](c2nc(-c3ccc(F)cc3)n[nH]2)Cc2c1[nH]c1cc(F)ccc21
InChIInChI=1S/C26H25F2N7O/c1-3-4-11-26(25-29-14(2)36-35-25)22-19(18-10-9-17(28)12-20(18)30-22)13-21(32-26)24-31-23(33-34-24)15-5-7-16(27)8-6-15/h5-10,12,21,30,32H,3-4,11,13H2,1-2H3,(H,31,33,34)/t21-,26?/m1/s1
InChIKeyUJSZOYBRKNUFQQ-OSMGYRLQSA-N
XLogP5.24
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole (CID 58398328) is 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole is CCCCC1(c2noc(C)n2)N[C@@H](c2nc(-c3ccc(F)cc3)n[nH]2)Cc2c1[nH]c1cc(F)ccc21.
What is the InChIKey of 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is UJSZOYBRKNUFQQ-OSMGYRLQSA-N. The full InChI is InChI=1S/C26H25F2N7O/c1-3-4-11-26(25-29-14(2)36-35-25)22-19(18-10-9-17(28)12-20(18)30-22)13-21(32-26)24-31-23(33-34-24)15-5-7-16(27)8-6-15/h5-10,12,21,30,32H,3-4,11,13H2,1-2H3,(H,31,33,34)/t21-,26?/m1/s1.
What are the key properties of 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole?
3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 489.53 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-butyl-7-fluoro-3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 58398328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).