(3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine

C13H15ClF3N3O — CID 175734910

IUPAC(3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine
SMILESFC(F)(F)c1nc([C@@H]2CN3CCNC[C@H]3CO2)ccc1Cl
InChIInChI=1S/C13H15ClF3N3O/c14-9-1-2-10(19-12(9)13(15,16)17)11-6-20-4-3-18-5-8(20)7-21-11/h1-2,8,11,18H,3-7H2/t8-,11-/m0/s1
InChIKeyNDNDOIBVIIMERW-KWQFWETISA-N
MW321.73 g/mol
LogP2.10
Rot. Bonds1

About (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine

(3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine (PubChem CID 175734910) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine
PubChem CID175734910
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name(3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine
SMILESFC(F)(F)c1nc([C@@H]2CN3CCNC[C@H]3CO2)ccc1Cl
InChIInChI=1S/C13H15ClF3N3O/c14-9-1-2-10(19-12(9)13(15,16)17)11-6-20-4-3-18-5-8(20)7-21-11/h1-2,8,11,18H,3-7H2/t8-,11-/m0/s1
InChIKeyNDNDOIBVIIMERW-KWQFWETISA-N
XLogP2.10
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine with MolForge

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Related Compounds

5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile
CID 78060094
4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile
CID 130439303
(3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine
CID 159730656
6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
CID 90284015
(3S)-6-[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;methane
CID 159598822
(3R)-6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
CID 90286070
(3S)-6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
CID 90284014
4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile
CID 123491394
3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol
CID 155684416
6-[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3,4-dihydroisochromen-1-one;ethane;propane
CID 144685358
3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol
CID 167132984
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyridin-2-yl-6-(trifluoromethyl)-1,3-benzoxazole
CID 121331223

Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine (CID 175734910) is (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine is FC(F)(F)c1nc([C@@H]2CN3CCNC[C@H]3CO2)ccc1Cl.
What is the InChIKey of (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine?
The InChIKey is NDNDOIBVIIMERW-KWQFWETISA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c14-9-1-2-10(19-12(9)13(15,16)17)11-6-20-4-3-18-5-8(20)7-21-11/h1-2,8,11,18H,3-7H2/t8-,11-/m0/s1.
What are the key properties of (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine?
(3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine has a molecular weight of 321.73 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-3-[5-chloro-6-(trifluoromethyl)-2-pyridinyl]-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 175734910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).