4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile

C25H25F2N3O3 — CID 90350533

IUPAC4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile
SMILESCc1c([C@@H]2CN3CCN(CCc4cc(F)c(C#N)c(F)c4)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C25H25F2N3O3/c1-15-18(2-3-19-21(15)14-33-25(19)31)24-12-30-7-6-29(11-17(30)13-32-24)5-4-16-8-22(26)20(10-28)23(27)9-16/h2-3,8-9,17,24H,4-7,11-14H2,1H3/t17-,24-/m0/s1
InChIKeyNIUOUEGEFFEMBO-XDHUDOTRSA-N
MW453.49 g/mol
LogP3.12
Rot. Bonds4

About 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile

4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile (PubChem CID 90350533) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile
PubChem CID90350533
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile
SMILESCc1c([C@@H]2CN3CCN(CCc4cc(F)c(C#N)c(F)c4)C[C@H]3CO2)ccc2c1COC2=O
InChIInChI=1S/C25H25F2N3O3/c1-15-18(2-3-19-21(15)14-33-25(19)31)24-12-30-7-6-29(11-17(30)13-32-24)5-4-16-8-22(26)20(10-28)23(27)9-16/h2-3,8-9,17,24H,4-7,11-14H2,1H3/t17-,24-/m0/s1
InChIKeyNIUOUEGEFFEMBO-XDHUDOTRSA-N
XLogP3.12
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile (CID 90350533) is 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile is Cc1c([C@@H]2CN3CCN(CCc4cc(F)c(C#N)c(F)c4)C[C@H]3CO2)ccc2c1COC2=O.
What is the InChIKey of 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile?
The InChIKey is NIUOUEGEFFEMBO-XDHUDOTRSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-15-18(2-3-19-21(15)14-33-25(19)31)24-12-30-7-6-29(11-17(30)13-32-24)5-4-16-8-22(26)20(10-28)23(27)9-16/h2-3,8-9,17,24H,4-7,11-14H2,1H3/t17-,24-/m0/s1.
What are the key properties of 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile?
4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 453.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,9aS)-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]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 90350533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).