(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine

C14H16F3N5O — CID 100900160

IUPAC(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
SMILESFC(F)(F)c1cc(N2CCCO[C@H]3CCC[C@H]32)n2ncnc2n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)11-7-12(22-13(20-11)18-8-19-22)21-5-2-6-23-10-4-1-3-9(10)21/h7-10H,1-6H2/t9-,10+/m1/s1
InChIKeyQTXFCIANSZMXLN-ZJUUUORDSA-N
MW327.31 g/mol
LogP2.29
Rot. Bonds1

About (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine

(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine (PubChem CID 100900160) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
PubChem CID100900160
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
SMILESFC(F)(F)c1cc(N2CCCO[C@H]3CCC[C@H]32)n2ncnc2n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)11-7-12(22-13(20-11)18-8-19-22)21-5-2-6-23-10-4-1-3-9(10)21/h7-10H,1-6H2/t9-,10+/m1/s1
InChIKeyQTXFCIANSZMXLN-ZJUUUORDSA-N
XLogP2.29
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine with MolForge

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Related Compounds

4-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 102918670
3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azatricyclo[4.2.1.02,5]nonane
CID 56795545
N-cyclopentyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 1429528
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 167783420
tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
CID 133397095
N-methyl-N-[[(2S)-oxan-2-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 95580694
7-[4-(4-fluorophenoxy)piperidin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133316057
[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-3-yl]methanol
CID 56814951
tert-butyl N-[[3-methyl-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
CID 133397141
N-(3-tricyclo[3.2.1.02,4]octanyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133365561
7-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133274321
2,6-dimethyl-4-[2-[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]ethyl]morpholine
CID 133338587

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The IUPAC name of (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine (CID 100900160) is (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine.
What is the SMILES notation for (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The canonical SMILES for (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine is FC(F)(F)c1cc(N2CCCO[C@H]3CCC[C@H]32)n2ncnc2n1.
What is the InChIKey of (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The InChIKey is QTXFCIANSZMXLN-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16F3N5O/c15-14(16,17)11-7-12(22-13(20-11)18-8-19-22)21-5-2-6-23-10-4-1-3-9(10)21/h7-10H,1-6H2/t9-,10+/m1/s1.
What are the key properties of (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
(5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine has a molecular weight of 327.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-5-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine is sourced from PubChem (CID 100900160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).