(3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid

C16H18FN3O3 — CID 71271930

IUPAC(3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESCc1c([C@H]2CN3CCN(C(=O)O)C[C@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C16H18FN3O3/c1-10-12(2-3-14(17)13(10)6-18)15-8-19-4-5-20(16(21)22)7-11(19)9-23-15/h2-3,11,15H,4-5,7-9H2,1H3,(H,21,22)/t11-,15+/m0/s1
InChIKeyVWZSMICFFDEPGG-XHDPSFHLSA-N
MW319.34 g/mol
LogP1.74
Rot. Bonds1

About (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid

(3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid (PubChem CID 71271930) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid.

Molecular Properties

Compound Name(3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid
PubChem CID71271930
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name(3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESCc1c([C@H]2CN3CCN(C(=O)O)C[C@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C16H18FN3O3/c1-10-12(2-3-14(17)13(10)6-18)15-8-19-4-5-20(16(21)22)7-11(19)9-23-15/h2-3,11,15H,4-5,7-9H2,1H3,(H,21,22)/t11-,15+/m0/s1
InChIKeyVWZSMICFFDEPGG-XHDPSFHLSA-N
XLogP1.74
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid?
The IUPAC name of (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid (CID 71271930) is (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid.
What is the SMILES notation for (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid?
The canonical SMILES for (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid is Cc1c([C@H]2CN3CCN(C(=O)O)C[C@H]3CO2)ccc(F)c1C#N.
What is the InChIKey of (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid?
The InChIKey is VWZSMICFFDEPGG-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-10-12(2-3-14(17)13(10)6-18)15-8-19-4-5-20(16(21)22)7-11(19)9-23-15/h2-3,11,15H,4-5,7-9H2,1H3,(H,21,22)/t11-,15+/m0/s1.
What are the key properties of (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid?
(3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-3-(3-cyano-4-fluoro-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 71271930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).