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

C25H27FN8O2 — CID 78129450

IUPAC3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCCc1cc(-n2cnnn2)ncc1CC(=O)N1CCN2CC(c3ccc(F)c(C#N)c3C)OCC2C1
InChIInChI=1S/C25H27FN8O2/c1-3-17-8-24(34-15-29-30-31-34)28-11-18(17)9-25(35)33-7-6-32-13-23(36-14-19(32)12-33)20-4-5-22(26)21(10-27)16(20)2/h4-5,8,11,15,19,23H,3,6-7,9,12-14H2,1-2H3
InChIKeyFVYWRXLAJSVYDY-UHFFFAOYSA-N
MW490.54 g/mol
LogP1.77
Rot. Bonds5

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

3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (PubChem CID 78129450) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
PubChem CID78129450
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCCc1cc(-n2cnnn2)ncc1CC(=O)N1CCN2CC(c3ccc(F)c(C#N)c3C)OCC2C1
InChIInChI=1S/C25H27FN8O2/c1-3-17-8-24(34-15-29-30-31-34)28-11-18(17)9-25(35)33-7-6-32-13-23(36-14-19(32)12-33)20-4-5-22(26)21(10-27)16(20)2/h4-5,8,11,15,19,23H,3,6-7,9,12-14H2,1-2H3
InChIKeyFVYWRXLAJSVYDY-UHFFFAOYSA-N
XLogP1.77
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The IUPAC name of 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (CID 78129450) is 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The canonical SMILES for 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile is CCc1cc(-n2cnnn2)ncc1CC(=O)N1CCN2CC(c3ccc(F)c(C#N)c3C)OCC2C1.
What is the InChIKey of 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The InChIKey is FVYWRXLAJSVYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-3-17-8-24(34-15-29-30-31-34)28-11-18(17)9-25(35)33-7-6-32-13-23(36-14-19(32)12-33)20-4-5-22(26)21(10-27)16(20)2/h4-5,8,11,15,19,23H,3,6-7,9,12-14H2,1-2H3.
What are the key properties of 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile has a molecular weight of 490.54 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[4-ethyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 78129450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).