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

C24H27FN8O2 — CID 86295926

IUPAC3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCN2C[C@@H](c3ccc(F)c(C#N)c3C)OC[C@@H]2C1
InChIInChI=1S/C24H27FN8O2/c1-15-18(3-5-21(25)20(15)9-26)23-12-32-8-7-31(10-17(32)13-35-23)11-22(34)19-4-6-24(28-16(19)2)33-14-27-29-30-33/h3-6,14,17,22-23,34H,7-8,10-13H2,1-2H3/t17-,22?,23-/m0/s1
InChIKeyUCPDOTSLQGSEDW-XHLMSTEBSA-N
MW478.53 g/mol
LogP1.48
Rot. Bonds5

About 3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (PubChem CID 86295926) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
PubChem CID86295926
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1nc(-n2cnnn2)ccc1C(O)CN1CCN2C[C@@H](c3ccc(F)c(C#N)c3C)OC[C@@H]2C1
InChIInChI=1S/C24H27FN8O2/c1-15-18(3-5-21(25)20(15)9-26)23-12-32-8-7-31(10-17(32)13-35-23)11-22(34)19-4-6-24(28-16(19)2)33-14-27-29-30-33/h3-6,14,17,22-23,34H,7-8,10-13H2,1-2H3/t17-,22?,23-/m0/s1
InChIKeyUCPDOTSLQGSEDW-XHLMSTEBSA-N
XLogP1.48
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (CID 86295926) is 3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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(O)CN1CCN2C[C@@H](c3ccc(F)c(C#N)c3C)OC[C@@H]2C1.
What is the InChIKey of 3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
The InChIKey is UCPDOTSLQGSEDW-XHLMSTEBSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-15-18(3-5-21(25)20(15)9-26)23-12-32-8-7-31(10-17(32)13-35-23)11-22(34)19-4-6-24(28-16(19)2)33-14-27-29-30-33/h3-6,14,17,22-23,34H,7-8,10-13H2,1-2H3/t17-,22?,23-/m0/s1.
What are the key properties of 3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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 478.53 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,9aS)-8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-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 86295926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).