2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride

C23H26ClFN8O2 — CID 161352988

About 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride

2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride (PubChem CID 161352988) has the molecular formula C23H26ClFN8O2 and a molecular weight of 500.97 g/mol. Its IUPAC name is 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride
• PubChem CID: 161352988
• Molecular Formula: C23H26ClFN8O2
• Molecular Weight: 500.97 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride
• SMILES: Cl.[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(CC(O)c4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C
• InChI: InChI=1S/C23H25FN8O2.ClH/c1-15-18(4-5-19(24)23(15)25-2)21-12-31-8-7-30(10-17(31)13-34-21)11-20(33)16-3-6-22(26-9-16)32-14-27-28-29-32;/h3-6,9,14,17,20-21,33H,7-8,10-13H2,1H3;1H/t17-,20?,21-;/m0./s1
• InChIKey: SKWMBPSGFRZRDR-XPAYPLBZSA-N
• XLogP: 2.27
• TPSA: 96.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.97
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride?

The IUPAC name of 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride (CID 161352988) is 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride.

What is the SMILES notation for 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride?

The canonical SMILES for 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride is Cl.[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(CC(O)c4ccc(-n5cnnn5)nc4)C[C@H]3CO2)c1C.

What is the InChIKey of 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride?

The InChIKey is SKWMBPSGFRZRDR-XPAYPLBZSA-N. The full InChI is InChI=1S/C23H25FN8O2.ClH/c1-15-18(4-5-19(24)23(15)25-2)21-12-31-8-7-30(10-17(31)13-34-21)11-20(33)16-3-6-22(26-9-16)32-14-27-28-29-32;/h3-6,9,14,17,20-21,33H,7-8,10-13H2,1H3;1H/t17-,20?,21-;/m0./s1.

What are the key properties of 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride?

2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride has a molecular weight of 500.97 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[6-(tetrazol-1-yl)-3-pyridinyl]ethanol;hydrochloride is sourced from PubChem (CID 161352988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).