6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile

C23H23FN8O2 — CID 78129485

IUPAC6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
SMILESCc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3CO2)ccc(F)c1C#N
InChIInChI=1S/C23H23FN8O2/c1-15-18(3-4-20(24)19(15)9-25)21-12-30-6-7-31(11-17(30)13-34-21)23(33)8-16-2-5-22(26-10-16)32-14-27-28-29-32/h2-5,10,14,17,21H,6-8,11-13H2,1H3
InChIKeyVEJAXNJBZFJBNE-UHFFFAOYSA-N
MW462.49 g/mol
LogP1.20
Rot. Bonds4

About 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile

6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile (PubChem CID 78129485) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
PubChem CID78129485
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
SMILESCc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3CO2)ccc(F)c1C#N
InChIInChI=1S/C23H23FN8O2/c1-15-18(3-4-20(24)19(15)9-25)21-12-30-6-7-31(11-17(30)13-34-21)23(33)8-16-2-5-22(26-10-16)32-14-27-28-29-32/h2-5,10,14,17,21H,6-8,11-13H2,1H3
InChIKeyVEJAXNJBZFJBNE-UHFFFAOYSA-N
XLogP1.20
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile?
The IUPAC name of 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile (CID 78129485) is 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile.
What is the SMILES notation for 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile?
The canonical SMILES for 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile is Cc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)nc4)CC3CO2)ccc(F)c1C#N.
What is the InChIKey of 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile?
The InChIKey is VEJAXNJBZFJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-15-18(3-4-20(24)19(15)9-25)21-12-30-6-7-31(11-17(30)13-34-21)23(33)8-16-2-5-22(26-10-16)32-14-27-28-29-32/h2-5,10,14,17,21H,6-8,11-13H2,1H3.
What are the key properties of 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile?
6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile has a molecular weight of 462.49 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile is sourced from PubChem (CID 78129485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).