(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

C16H20FN3O — CID 123876764

IUPAC(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
SMILES[C-]#[N+]c1c(F)ccc([C@H]2CN3CCNC[C@H]3CCO2)c1C
InChIInChI=1S/C16H20FN3O/c1-11-13(3-4-14(17)16(11)18-2)15-10-20-7-6-19-9-12(20)5-8-21-15/h3-4,12,15,19H,5-10H2,1H3/t12-,15-/m1/s1
InChIKeyKQOAVSNBIBMMAM-IUODEOHRSA-N
MW289.35 g/mol
LogP2.42
Rot. Bonds1

About (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

(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 (PubChem CID 123876764) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123876764
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name(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
SMILES[C-]#[N+]c1c(F)ccc([C@H]2CN3CCNC[C@H]3CCO2)c1C
InChIInChI=1S/C16H20FN3O/c1-11-13(3-4-14(17)16(11)18-2)15-10-20-7-6-19-9-12(20)5-8-21-15/h3-4,12,15,19H,5-10H2,1H3/t12-,15-/m1/s1
InChIKeyKQOAVSNBIBMMAM-IUODEOHRSA-N
XLogP2.42
TPSA28.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.42
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

(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
5-[2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 123259267
5-[2-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158805804
3-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrazino[1,2-a]pyrazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 130439318
1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone
CID 123208215
1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 122197819
1-[(3S,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-fluoro-6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197846
1-[(3R,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2,5-difluoro-4-(tetrazol-1-yl)phenyl]ethanone
CID 123730840
1-[(3R,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4,6-dimethyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 122197849
tert-butyl (3R,9aS)-3-(2-cyclopropyl-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123639317
1-[(3S,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-methyl-5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 122197825
2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride
CID 161352988

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]c1c(F)ccc([C@H]2CN3CCNC[C@H]3CCO2)c1C.
What is the InChIKey of (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?
The InChIKey is KQOAVSNBIBMMAM-IUODEOHRSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-11-13(3-4-14(17)16(11)18-2)15-10-20-7-6-19-9-12(20)5-8-21-15/h3-4,12,15,19H,5-10H2,1H3/t12-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 289.35 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123876764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).