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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone

C23H24FN9O2 — CID 122197819

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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
SMILES[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C
InChIInChI=1S/C23H24FN9O2/c1-14-18(4-5-19(24)22(14)25-3)20-11-31-6-7-32(10-17(31)12-35-20)21(34)8-16-9-26-23(28-15(16)2)33-13-27-29-30-33/h4-5,9,13,17,20H,6-8,10-12H2,1-2H3/t17-,20-/m1/s1
InChIKeySTMGYHXHFYPZAR-YLJYHZDGSA-N
MW477.50 g/mol
LogP1.59
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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone (PubChem CID 122197819) has the molecular formula C23H24FN9O2 and a molecular weight of 477.50 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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
PubChem CID122197819
Molecular FormulaC23H24FN9O2
Molecular Weight477.50 g/mol
Exact Mass477.20
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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
SMILES[C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C
InChIInChI=1S/C23H24FN9O2/c1-14-18(4-5-19(24)22(14)25-3)20-11-31-6-7-32(10-17(31)12-35-20)21(34)8-16-9-26-23(28-15(16)2)33-13-27-29-30-33/h4-5,9,13,17,20H,6-8,10-12H2,1-2H3/t17-,20-/m1/s1
InChIKeySTMGYHXHFYPZAR-YLJYHZDGSA-N
XLogP1.59
TPSA106.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone with MolForge

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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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone (CID 122197819) 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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone is [C-]#[N+]c1c(F)ccc([C@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4C)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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone?
The InChIKey is STMGYHXHFYPZAR-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H24FN9O2/c1-14-18(4-5-19(24)22(14)25-3)20-11-31-6-7-32(10-17(31)12-35-20)21(34)8-16-9-26-23(28-15(16)2)33-13-27-29-30-33/h4-5,9,13,17,20H,6-8,10-12H2,1-2H3/t17-,20-/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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone has a molecular weight of 477.50 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-[4-methyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 122197819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).