1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone

C25H26FN7O2 — CID 123208215

IUPAC1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone
SMILES[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cccc(-n5cnnn5)c4C)C[C@@H]3CO2)c1C
InChIInChI=1S/C25H26FN7O2/c1-16-18(5-4-6-22(16)33-15-28-29-30-33)11-24(34)32-10-9-31-13-23(35-14-19(31)12-32)20-7-8-21(26)25(27-3)17(20)2/h4-8,15,19,23H,9-14H2,1-2H3/t19-,23-/m1/s1
InChIKeyVHVQNFWXLKJKRZ-AUSIDOKSSA-N
MW475.53 g/mol
LogP2.80
Rot. Bonds4

About 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone

1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 123208215) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone
PubChem CID123208215
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone
SMILES[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cccc(-n5cnnn5)c4C)C[C@@H]3CO2)c1C
InChIInChI=1S/C25H26FN7O2/c1-16-18(5-4-6-22(16)33-15-28-29-30-33)11-24(34)32-10-9-31-13-23(35-14-19(31)12-32)20-7-8-21(26)25(27-3)17(20)2/h4-8,15,19,23H,9-14H2,1-2H3/t19-,23-/m1/s1
InChIKeyVHVQNFWXLKJKRZ-AUSIDOKSSA-N
XLogP2.80
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone (CID 123208215) is 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone is [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cccc(-n5cnnn5)c4C)C[C@@H]3CO2)c1C.
What is the InChIKey of 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is VHVQNFWXLKJKRZ-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-16-18(5-4-6-22(16)33-15-28-29-30-33)11-24(34)32-10-9-31-13-23(35-14-19(31)12-32)20-7-8-21(26)25(27-3)17(20)2/h4-8,15,19,23H,9-14H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone?
1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 475.53 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,9aR)-3-(4-fluoro-3-isocyano-2-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-methyl-3-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 123208215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).