5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one

C25H24FN3O4 — CID 123259267

IUPAC5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one
SMILES[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc5c(c4)COC5=O)C[C@H]3CO2)c1C
InChIInChI=1S/C25H24FN3O4/c1-15-19(5-6-21(26)24(15)27-2)22-12-28-7-8-29(11-18(28)14-32-22)23(30)10-16-3-4-20-17(9-16)13-33-25(20)31/h3-6,9,18,22H,7-8,10-14H2,1H3/t18-,22-/m0/s1
InChIKeyLBOFZHSIXQECSM-AVRDEDQJSA-N
MW449.48 g/mol
LogP3.18
Rot. Bonds3

About 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one

5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 123259267) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID123259267
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one
SMILES[C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc5c(c4)COC5=O)C[C@H]3CO2)c1C
InChIInChI=1S/C25H24FN3O4/c1-15-19(5-6-21(26)24(15)27-2)22-12-28-7-8-29(11-18(28)14-32-22)23(30)10-16-3-4-20-17(9-16)13-33-25(20)31/h3-6,9,18,22H,7-8,10-14H2,1H3/t18-,22-/m0/s1
InChIKeyLBOFZHSIXQECSM-AVRDEDQJSA-N
XLogP3.18
TPSA63.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

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
5-[2-[(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]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 158805804
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-[(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-[(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
4-methyl-5-[8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
CID 123881133
5-fluoro-2-methoxy-4-[2-[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]benzonitrile
CID 163803795
5-[(3R,9aS)-8-[2-[4-(tetrazol-1-yl)phenyl]acetyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3H-2-benzofuran-1-one
CID 76900719
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one (CID 123259267) is 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one is [C-]#[N+]c1c(F)ccc([C@@H]2CN3CCN(C(=O)Cc4ccc5c(c4)COC5=O)C[C@H]3CO2)c1C.
What is the InChIKey of 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is LBOFZHSIXQECSM-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-15-19(5-6-21(26)24(15)27-2)22-12-28-7-8-29(11-18(28)14-32-22)23(30)10-16-3-4-20-17(9-16)13-33-25(20)31/h3-6,9,18,22H,7-8,10-14H2,1H3/t18-,22-/m0/s1.
What are the key properties of 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one?
5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 449.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,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-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 123259267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).