(8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C24H25F3N6O — CID 160596317

About (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

(8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (PubChem CID 160596317) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

Molecular Properties

• Compound Name: (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
• PubChem CID: 160596317
• Molecular Formula: C24H25F3N6O
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.20
• IUPAC Name: (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
• SMILES: Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCO[C@H]3c2ccc(F)c(F)c2F)ncn1
• InChI: InChI=1S/C24H25F3N6O/c1-13-8-20(29-12-28-13)32-10-14-2-3-15(11-32)17(14)9-19-30-24-23(34-7-6-33(24)31-19)16-4-5-18(25)22(27)21(16)26/h4-5,8,12,14-15,17,23H,2-3,6-7,9-11H2,1H3/t14-,15+,17?,23-/m0/s1
• InChIKey: FSYXWZVWSCDOEC-QDIBZTPLSA-N
• XLogP: 3.62
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The IUPAC name of (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (CID 160596317) is (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

What is the SMILES notation for (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The canonical SMILES for (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCO[C@H]3c2ccc(F)c(F)c2F)ncn1.

What is the InChIKey of (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The InChIKey is FSYXWZVWSCDOEC-QDIBZTPLSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-13-8-20(29-12-28-13)32-10-14-2-3-15(11-32)17(14)9-19-30-24-23(34-7-6-33(24)31-19)16-4-5-18(25)22(27)21(16)26/h4-5,8,12,14-15,17,23H,2-3,6-7,9-11H2,1H3/t14-,15+,17?,23-/m0/s1.

What are the key properties of (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

(8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine has a molecular weight of 470.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 160596317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).