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

C21H19F2N9O2 — CID 122197815

IUPAC1-[(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
SMILES[C-]#[N+]c1c(F)cc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1F
InChIInChI=1S/C21H19F2N9O2/c1-24-20-16(22)5-14(6-17(20)23)18-10-30-2-3-31(9-15(30)11-34-18)19(33)4-13-7-25-21(26-8-13)32-12-27-28-29-32/h5-8,12,15,18H,2-4,9-11H2/t15-,18+/m1/s1
InChIKeyRVZNAUJSKDJIQY-QAPCUYQASA-N
MW467.44 g/mol
LogP1.11
Rot. Bonds4

About 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

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 (PubChem CID 122197815) has the molecular formula C21H19F2N9O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID122197815
Molecular FormulaC21H19F2N9O2
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC Name1-[(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
SMILES[C-]#[N+]c1c(F)cc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1F
InChIInChI=1S/C21H19F2N9O2/c1-24-20-16(22)5-14(6-17(20)23)18-10-30-2-3-31(9-15(30)11-34-18)19(33)4-13-7-25-21(26-8-13)32-12-27-28-29-32/h5-8,12,15,18H,2-4,9-11H2/t15-,18+/m1/s1
InChIKeyRVZNAUJSKDJIQY-QAPCUYQASA-N
XLogP1.11
TPSA106.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(F)cc([C@@H]2CN3CCN(C(=O)Cc4cnc(-n5cnnn5)nc4)C[C@@H]3CO2)cc1F.
What is the InChIKey of 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?
The InChIKey is RVZNAUJSKDJIQY-QAPCUYQASA-N. The full InChI is InChI=1S/C21H19F2N9O2/c1-24-20-16(22)5-14(6-17(20)23)18-10-30-2-3-31(9-15(30)11-34-18)19(33)4-13-7-25-21(26-8-13)32-12-27-28-29-32/h5-8,12,15,18H,2-4,9-11H2/t15-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.44 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122197815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).