[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone

C15H18F3N3O2 — CID 129483801

IUPAC[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCN1CCO[C@@H]2CCN(C(=O)c3ccncc3C(F)(F)F)C[C@H]21
InChIInChI=1S/C15H18F3N3O2/c1-20-6-7-23-13-3-5-21(9-12(13)20)14(22)10-2-4-19-8-11(10)15(16,17)18/h2,4,8,12-13H,3,5-7,9H2,1H3/t12-,13-/m1/s1
InChIKeyNAGOFFYNUKFXQM-CHWSQXEVSA-N
MW329.32 g/mol
LogP1.65
Rot. Bonds1

About [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone

[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone (PubChem CID 129483801) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
PubChem CID129483801
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCN1CCO[C@@H]2CCN(C(=O)c3ccncc3C(F)(F)F)C[C@H]21
InChIInChI=1S/C15H18F3N3O2/c1-20-6-7-23-13-3-5-21(9-12(13)20)14(22)10-2-4-19-8-11(10)15(16,17)18/h2,4,8,12-13H,3,5-7,9H2,1H3/t12-,13-/m1/s1
InChIKeyNAGOFFYNUKFXQM-CHWSQXEVSA-N
XLogP1.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone with MolForge

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Related Compounds

(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128974482
1-[(4aR,8aR)-6-(3-fluoropyridine-4-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 124799959
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 124813293
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone
CID 98896074
[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone
CID 100647278
(4-cyclopropyl-2-methylpyrimidin-5-yl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128969774
(3-bromo-2-pyridinyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974411
[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
CID 124625651
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4,5-dimethoxy-2-methylphenyl)methanone
CID 129350637
[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 129483703
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylthiophen-2-yl)methanone
CID 124806600
5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 154769440

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone?
The IUPAC name of [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone (CID 129483801) is [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone.
What is the SMILES notation for [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone?
The canonical SMILES for [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone is CN1CCO[C@@H]2CCN(C(=O)c3ccncc3C(F)(F)F)C[C@H]21.
What is the InChIKey of [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone?
The InChIKey is NAGOFFYNUKFXQM-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-20-6-7-23-13-3-5-21(9-12(13)20)14(22)10-2-4-19-8-11(10)15(16,17)18/h2,4,8,12-13H,3,5-7,9H2,1H3/t12-,13-/m1/s1.
What are the key properties of [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone?
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone has a molecular weight of 329.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone is sourced from PubChem (CID 129483801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).