(3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine

C15H18FN3O — CID 159730656

IUPAC(3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine
SMILES[C-]#[N+]c1c(C)cc([C@H]2CN3CCNC[C@H]3CO2)cc1F
InChIInChI=1S/C15H18FN3O/c1-10-5-11(6-13(16)15(10)17-2)14-8-19-4-3-18-7-12(19)9-20-14/h5-6,12,14,18H,3-4,7-9H2,1H3/t12-,14+/m0/s1
InChIKeyNBEREZCHWFZCMF-GXTWGEPZSA-N
MW275.33 g/mol
LogP2.03
Rot. Bonds1

About (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine

(3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine (PubChem CID 159730656) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine
PubChem CID159730656
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name(3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine
SMILES[C-]#[N+]c1c(C)cc([C@H]2CN3CCNC[C@H]3CO2)cc1F
InChIInChI=1S/C15H18FN3O/c1-10-5-11(6-13(16)15(10)17-2)14-8-19-4-3-18-7-12(19)9-20-14/h5-6,12,14,18H,3-4,7-9H2,1H3/t12-,14+/m0/s1
InChIKeyNBEREZCHWFZCMF-GXTWGEPZSA-N
XLogP2.03
TPSA28.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methylbenzonitrile
CID 130439303
4-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluoro-6-methoxybenzonitrile
CID 123491394
5-(1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl)-2-fluorobenzonitrile
CID 78060094
(7S,10aR)-7-(4-fluoro-3-isocyano-2-methylphenyl)-2,3,4,6,7,9,10,10a-octahydro-1H-pyrazino[1,2-d][1,4]oxazepine
CID 123876764
(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
(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-[(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
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
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
1-[(3R,9aR)-3-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 122197815
(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
tert-butyl (3S,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 159432878

Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (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) is (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine is [C-]#[N+]c1c(C)cc([C@H]2CN3CCNC[C@H]3CO2)cc1F.
What is the InChIKey of (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine?
The InChIKey is NBEREZCHWFZCMF-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-10-5-11(6-13(16)15(10)17-2)14-8-19-4-3-18-7-12(19)9-20-14/h5-6,12,14,18H,3-4,7-9H2,1H3/t12-,14+/m0/s1.
What are the key properties of (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine?
(3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine has a molecular weight of 275.33 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-3-(3-fluoro-4-isocyano-5-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 159730656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).