6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole

C25H25FN6O — CID 147754887

IUPAC6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(Cc4cn(CCc5c[nH]c6ccccc56)nn4)CC3)noc2c1
InChIInChI=1S/C25H25FN6O/c26-19-5-6-22-24(13-19)33-29-25(22)17-7-10-31(11-8-17)15-20-16-32(30-28-20)12-9-18-14-27-23-4-2-1-3-21(18)23/h1-6,13-14,16-17,27H,7-12,15H2
InChIKeyHCXMCQLOAGPOAY-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.66
Rot. Bonds6

About 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 147754887) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID147754887
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(Cc4cn(CCc5c[nH]c6ccccc56)nn4)CC3)noc2c1
InChIInChI=1S/C25H25FN6O/c26-19-5-6-22-24(13-19)33-29-25(22)17-7-10-31(11-8-17)15-20-16-32(30-28-20)12-9-18-14-27-23-4-2-1-3-21(18)23/h1-6,13-14,16-17,27H,7-12,15H2
InChIKeyHCXMCQLOAGPOAY-UHFFFAOYSA-N
XLogP4.66
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole with MolForge

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Related Compounds

Unii-HB82hzf849
CID 9866660
6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
6-Fluoro-3-[4-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)butyl]-1,2-benzoxazole
CID 15646191
3-{3-[4-(1,2-Benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078389
3-{3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)piperidyl]propyl}-2-methylindole
CID 13078390
5-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 13078397
6-Fluoro-3-[3-(5-fluoro-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-15-yl)propyl]-1,2-benzoxazole
CID 15646187
6-Fluoro-3-[3-(5-fluoro-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-16-yl)propyl]-1,2-benzoxazole
CID 15646193
6-Fluoro-3-[4-(4-fluoro-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-16-yl)butyl]-1,2-benzoxazole
CID 44283959
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(4-(3,5-dimethylisoxazol-4-yl)phenyl)methanone
CID 46880813
3,5-dimethyl-4-[3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]isoxazole
CID 81689821
4-[1-[(2,6-Difluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628245

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole (CID 147754887) is 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole is Fc1ccc2c(C3CCN(Cc4cn(CCc5c[nH]c6ccccc56)nn4)CC3)noc2c1.
What is the InChIKey of 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is HCXMCQLOAGPOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c26-19-5-6-22-24(13-19)33-29-25(22)17-7-10-31(11-8-17)15-20-16-32(30-28-20)12-9-18-14-27-23-4-2-1-3-21(18)23/h1-6,13-14,16-17,27H,7-12,15H2.
What are the key properties of 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 444.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 147754887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).