3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile

C23H23FN8O2 — CID 71603918

IUPAC3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22+/m0/s1
InChIKeyXHSSYBXTQWHQSD-PGRDOPGGSA-N
MW462.49 g/mol
LogP1.20
Rot. Bonds4

About 3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile

3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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 71603918) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
PubChem CID71603918
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
SMILESCc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c1C#N
InChIInChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22+/m0/s1
InChIKeyXHSSYBXTQWHQSD-PGRDOPGGSA-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 3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile (CID 71603918) is 3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile is Cc1c([C@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c1C#N.
What is the InChIKey of 3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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 XHSSYBXTQWHQSD-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22+/m0/s1.
What are the key properties of 3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile?
3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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 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 3-[(3S,9aS)-8-[2-[5-(tetrazol-1-yl)-2-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 71603918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).