(8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine

C23H26F3N7O2 — CID 170309391

IUPAC(8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3[C@@H](c4ccc(F)c(F)c4F)OCCN3N2)cnn1
InChIInChI=1S/C23H26F3N7O2/c1-34-17-8-14(9-27-30-17)32-10-12-2-3-13(11-32)20(12)28-23-29-22-21(35-7-6-33(22)31-23)15-4-5-16(24)19(26)18(15)25/h4-5,8-9,12-13,20-22H,2-3,6-7,10-11H2,1H3,(H2,28,29,31)/t12-,13+,20?,21-,22?/m1/s1
InChIKeyDLYQIMRXYHWRIT-GFJQABJLSA-N
MW489.50 g/mol
LogP1.98
Rot. Bonds4

About (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine

(8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine (PubChem CID 170309391) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine.

Molecular Properties

Compound Name(8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
PubChem CID170309391
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name(8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
SMILESCOc1cc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3[C@@H](c4ccc(F)c(F)c4F)OCCN3N2)cnn1
InChIInChI=1S/C23H26F3N7O2/c1-34-17-8-14(9-27-30-17)32-10-12-2-3-13(11-32)20(12)28-23-29-22-21(35-7-6-33(22)31-23)15-4-5-16(24)19(26)18(15)25/h4-5,8-9,12-13,20-22H,2-3,6-7,10-11H2,1H3,(H2,28,29,31)/t12-,13+,20?,21-,22?/m1/s1
InChIKeyDLYQIMRXYHWRIT-GFJQABJLSA-N
XLogP1.98
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine?
The IUPAC name of (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine (CID 170309391) is (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine.
What is the SMILES notation for (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine?
The canonical SMILES for (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine is COc1cc(N2C[C@H]3CC[C@@H](C2)C3NC2=NC3[C@@H](c4ccc(F)c(F)c4F)OCCN3N2)cnn1.
What is the InChIKey of (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine?
The InChIKey is DLYQIMRXYHWRIT-GFJQABJLSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-34-17-8-14(9-27-30-17)32-10-12-2-3-13(11-32)20(12)28-23-29-22-21(35-7-6-33(22)31-23)15-4-5-16(24)19(26)18(15)25/h4-5,8-9,12-13,20-22H,2-3,6-7,10-11H2,1H3,(H2,28,29,31)/t12-,13+,20?,21-,22?/m1/s1.
What are the key properties of (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine?
(8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine has a molecular weight of 489.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-N-[(1S,5R)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine is sourced from PubChem (CID 170309391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).