(8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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

C24H27F3N6O2 — CID 170309351

IUPAC(8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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)ccn1
InChIInChI=1S/C24H27F3N6O2/c1-34-18-10-15(6-7-28-18)32-11-13-2-3-14(12-32)21(13)29-24-30-23-22(35-9-8-33(23)31-24)16-4-5-17(25)20(27)19(16)26/h4-7,10,13-14,21-23H,2-3,8-9,11-12H2,1H3,(H2,29,30,31)/t13-,14+,21?,22-,23?/m1/s1
InChIKeySTEBYEXAFBQDPT-HFUSOICVSA-N
MW488.51 g/mol
LogP2.59
Rot. Bonds4

About (8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 170309351) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is (8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 CID170309351
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Name(8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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)ccn1
InChIInChI=1S/C24H27F3N6O2/c1-34-18-10-15(6-7-28-18)32-11-13-2-3-14(12-32)21(13)29-24-30-23-22(35-9-8-33(23)31-24)16-4-5-17(25)20(27)19(16)26/h4-7,10,13-14,21-23H,2-3,8-9,11-12H2,1H3,(H2,29,30,31)/t13-,14+,21?,22-,23?/m1/s1
InChIKeySTEBYEXAFBQDPT-HFUSOICVSA-N
XLogP2.59
TPSA74.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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

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Related Compounds

(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
N-[(1R,5S)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
CID 162471325
(8S)-N-[(1R,5S)-3-(6-methoxypyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-amine
CID 156696761
(1R,5R)-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 139504080
(2S)-2-(2-methoxy-4-pyridinyl)-4-methylmorpholine
CID 177322318
2-(2-methoxy-4-pyridinyl)-4-methylmorpholine
CID 177322257
(1R,5R)-N-[5-(2-chlorophenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]-3-(2-methoxy-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-amine
CID 166781646
4-(3-chloro-4-methylpiperidin-1-yl)-2-methoxypyridine
CID 102960739
4-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-methoxypyridine
CID 114800882
N-tert-butyl-1-(2-methoxy-4-pyridinyl)azetidine-3-carboxamide
CID 166602186
4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134400690
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Frequently Asked Questions

What is the IUPAC name of (8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 170309351) is (8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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)ccn1.
What is the InChIKey of (8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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 STEBYEXAFBQDPT-HFUSOICVSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-34-18-10-15(6-7-28-18)32-11-13-2-3-14(12-32)21(13)29-24-30-23-22(35-9-8-33(23)31-24)16-4-5-17(25)20(27)19(16)26/h4-7,10,13-14,21-23H,2-3,8-9,11-12H2,1H3,(H2,29,30,31)/t13-,14+,21?,22-,23?/m1/s1.
What are the key properties of (8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 488.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-N-[(1S,5R)-3-(2-methoxy-4-pyridinyl)-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 170309351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).