1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone

C22H22FN9O2 — CID 153077215

IUPAC1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
SMILES[C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c(F)cc1C
InChIInChI=1S/C22H22FN9O2/c1-14-5-18(23)17(7-19(14)24-2)20-11-30-3-4-31(10-16(30)12-34-20)21(33)6-15-8-25-22(26-9-15)32-13-27-28-29-32/h5,7-9,13,16,20H,3-4,6,10-12H2,1H3/t16-,20-/m0/s1
InChIKeyVMNYPJMMDCKWCC-JXFKEZNVSA-N
MW463.48 g/mol
LogP1.28
Rot. Bonds4

About 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone

1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone (PubChem CID 153077215) has the molecular formula C22H22FN9O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
PubChem CID153077215
Molecular FormulaC22H22FN9O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
SMILES[C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c(F)cc1C
InChIInChI=1S/C22H22FN9O2/c1-14-5-18(23)17(7-19(14)24-2)20-11-30-3-4-31(10-16(30)12-34-20)21(33)6-15-8-25-22(26-9-15)32-13-27-28-29-32/h5,7-9,13,16,20H,3-4,6,10-12H2,1H3/t16-,20-/m0/s1
InChIKeyVMNYPJMMDCKWCC-JXFKEZNVSA-N
XLogP1.28
TPSA106.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

1-[(3R,9aR)-3-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 122197815
1-[(3R,9aS)-3-(4-fluoro-3-isocyano-2-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 122197838
1-[(3R,9aS)-3-(4-isocyano-3-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 161071858
1-[(3S,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]-2-[5-fluoro-6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197846
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
1-[(3R,9aR)-3-(2,4-difluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197792
1-[(3S,9aS)-3-(2,4-difluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethanone
CID 122197747
1-[(3R,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-[4,6-dimethyl-2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone
CID 122197849
1-[(3R,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-[2,5-difluoro-4-(tetrazol-1-yl)phenyl]ethanone
CID 123730840
6-fluoro-2-methyl-3-[8-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]benzonitrile
CID 78129485
1-[(3R,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 123607250
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone (CID 153077215) is 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone is [C-]#[N+]c1cc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@H]3CO2)c(F)cc1C.
What is the InChIKey of 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone?
The InChIKey is VMNYPJMMDCKWCC-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H22FN9O2/c1-14-5-18(23)17(7-19(14)24-2)20-11-30-3-4-31(10-16(30)12-34-20)21(33)6-15-8-25-22(26-9-15)32-13-27-28-29-32/h5,7-9,13,16,20H,3-4,6,10-12H2,1H3/t16-,20-/m0/s1.
What are the key properties of 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone?
1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone has a molecular weight of 463.48 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,9aS)-3-(2-fluoro-5-isocyano-4-methylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[2-(tetrazol-1-yl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 153077215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).