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

C15H16FN3O3 — CID 71270862

IUPAC3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESN#Cc1cc(C2CN3CCN(C(=O)O)CC3CO2)ccc1F
InChIInChI=1S/C15H16FN3O3/c16-13-2-1-10(5-11(13)6-17)14-8-18-3-4-19(15(20)21)7-12(18)9-22-14/h1-2,5,12,14H,3-4,7-9H2,(H,20,21)
InChIKeyNSHDLIQEMOHVMA-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.43
Rot. Bonds1

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

3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid (PubChem CID 71270862) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid
PubChem CID71270862
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESN#Cc1cc(C2CN3CCN(C(=O)O)CC3CO2)ccc1F
InChIInChI=1S/C15H16FN3O3/c16-13-2-1-10(5-11(13)6-17)14-8-18-3-4-19(15(20)21)7-12(18)9-22-14/h1-2,5,12,14H,3-4,7-9H2,(H,20,21)
InChIKeyNSHDLIQEMOHVMA-UHFFFAOYSA-N
XLogP1.43
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid (CID 71270862) is 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid is N#Cc1cc(C2CN3CCN(C(=O)O)CC3CO2)ccc1F.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid?
The InChIKey is NSHDLIQEMOHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c16-13-2-1-10(5-11(13)6-17)14-8-18-3-4-19(15(20)21)7-12(18)9-22-14/h1-2,5,12,14H,3-4,7-9H2,(H,20,21).
What are the key properties of 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid?
3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 71270862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).