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

C25H27FN8O2 — CID 71603422

IUPAC3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1nc(-n2cnnn2)ccc1C(C)C(=O)N1CCN2C[C@@H](c3ccc(F)c(C#N)c3C)OC[C@@H]2C1
InChIInChI=1S/C25H27FN8O2/c1-15-20(4-6-22(26)21(15)10-27)23-12-32-8-9-33(11-18(32)13-36-23)25(35)16(2)19-5-7-24(29-17(19)3)34-14-28-30-31-34/h4-7,14,16,18,23H,8-9,11-13H2,1-3H3/t16?,18-,23-/m0/s1
InChIKeySGMXGYGDJIJANA-MCPMDARBSA-N
MW490.54 g/mol
LogP2.07
Rot. Bonds4

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

3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (PubChem CID 71603422) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-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-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
PubChem CID71603422
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1nc(-n2cnnn2)ccc1C(C)C(=O)N1CCN2C[C@@H](c3ccc(F)c(C#N)c3C)OC[C@@H]2C1
InChIInChI=1S/C25H27FN8O2/c1-15-20(4-6-22(26)21(15)10-27)23-12-32-8-9-33(11-18(32)13-36-23)25(35)16(2)19-5-7-24(29-17(19)3)34-14-28-30-31-34/h4-7,14,16,18,23H,8-9,11-13H2,1-3H3/t16?,18-,23-/m0/s1
InChIKeySGMXGYGDJIJANA-MCPMDARBSA-N
XLogP2.07
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-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-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-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-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (CID 71603422) is 3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-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-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-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-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile is Cc1nc(-n2cnnn2)ccc1C(C)C(=O)N1CCN2C[C@@H](c3ccc(F)c(C#N)c3C)OC[C@@H]2C1.
What is the InChIKey of 3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The InChIKey is SGMXGYGDJIJANA-MCPMDARBSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-15-20(4-6-22(26)21(15)10-27)23-12-32-8-9-33(11-18(32)13-36-23)25(35)16(2)19-5-7-24(29-17(19)3)34-14-28-30-31-34/h4-7,14,16,18,23H,8-9,11-13H2,1-3H3/t16?,18-,23-/m0/s1.
What are the key properties of 3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-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 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,9aS)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]propanoyl]-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 71603422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).