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

C24H26FN9O2 — CID 122197849

IUPAC1-[(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
SMILES[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4c(C)nc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C
InChIInChI=1S/C24H26FN9O2/c1-14-18(5-6-20(25)23(14)26-4)21-11-32-7-8-33(10-17(32)12-36-21)22(35)9-19-15(2)28-24(29-16(19)3)34-13-27-30-31-34/h5-6,13,17,21H,7-12H2,1-3H3/t17-,21+/m1/s1
InChIKeyDAROEKZYJKZROJ-UTKZUKDTSA-N
MW491.53 g/mol
LogP1.89
Rot. Bonds4

About 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

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 (PubChem CID 122197849) has the molecular formula C24H26FN9O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID122197849
Molecular FormulaC24H26FN9O2
Molecular Weight491.53 g/mol
Exact Mass491.22
IUPAC Name1-[(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
SMILES[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4c(C)nc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C
InChIInChI=1S/C24H26FN9O2/c1-14-18(5-6-20(25)23(14)26-4)21-11-32-7-8-33(10-17(32)12-36-21)22(35)9-19-15(2)28-24(29-16(19)3)34-13-27-30-31-34/h5-6,13,17,21H,7-12H2,1-3H3/t17-,21+/m1/s1
InChIKeyDAROEKZYJKZROJ-UTKZUKDTSA-N
XLogP1.89
TPSA106.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 51.89
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-(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 with MolForge

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Related Compounds

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-[(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-[6-methyl-5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 122197825
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
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
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-[(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,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,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
3-[(3S,9aR)-8-[2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 71603484
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4c(C)nc(-n5cnnn5)nc4C)C[C@@H]3CO2)c1C.
What is the InChIKey of 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?
The InChIKey is DAROEKZYJKZROJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H26FN9O2/c1-14-18(5-6-20(25)23(14)26-4)21-11-32-7-8-33(10-17(32)12-36-21)22(35)9-19-15(2)28-24(29-16(19)3)34-13-27-30-31-34/h5-6,13,17,21H,7-12H2,1-3H3/t17-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.53 g/mol, XLogP of 1.89, 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-(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 is sourced from PubChem (CID 122197849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).