2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile

C26H28FN3O5 — CID 123310226

IUPAC2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile
SMILESCOc1c(C2CN3CCN(CC(O)c4ccc5c(c4C)COC5=O)CC3CO2)ccc(C#N)c1F
InChIInChI=1S/C26H28FN3O5/c1-15-18(5-6-19-21(15)14-35-26(19)32)22(31)11-29-7-8-30-12-23(34-13-17(30)10-29)20-4-3-16(9-28)24(27)25(20)33-2/h3-6,17,22-23,31H,7-8,10-14H2,1-2H3
InChIKeyXKRNICLVSMJVAS-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.48
Rot. Bonds5

About 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile

2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile (PubChem CID 123310226) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile
PubChem CID123310226
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile
SMILESCOc1c(C2CN3CCN(CC(O)c4ccc5c(c4C)COC5=O)CC3CO2)ccc(C#N)c1F
InChIInChI=1S/C26H28FN3O5/c1-15-18(5-6-19-21(15)14-35-26(19)32)22(31)11-29-7-8-30-12-23(34-13-17(30)10-29)20-4-3-16(9-28)24(27)25(20)33-2/h3-6,17,22-23,31H,7-8,10-14H2,1-2H3
InChIKeyXKRNICLVSMJVAS-UHFFFAOYSA-N
XLogP2.48
TPSA95.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[(3R,9aS)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-6-fluoro-2-methylbenzonitrile
CID 86296143
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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride
CID 162317920
4-[(3R,9aR)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile
CID 90350558
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-fluoro-3-methoxybenzonitrile;hydrochloride
CID 162339354
4-[(3R,9aS)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2,6-difluorobenzonitrile
CID 90350522
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-methoxy-3-methylbenzonitrile
CID 90350528
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-methoxybenzonitrile
CID 90350441
3-(3-cyano-4-fluoro-2-methylphenyl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylic acid
CID 90345279
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
(3S)-6-[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]-1-hydroxyethyl]-3-methyl-3,4-dihydroisochromen-1-one;hydrochloride
CID 158471800
4-[(9aR)-8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-2-fluorobenzonitrile
CID 130439225
5-[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]-4-methyl-3H-2-benzofuran-1-one
CID 90345420

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile?
The IUPAC name of 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile (CID 123310226) is 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile.
What is the SMILES notation for 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile?
The canonical SMILES for 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile is COc1c(C2CN3CCN(CC(O)c4ccc5c(c4C)COC5=O)CC3CO2)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile?
The InChIKey is XKRNICLVSMJVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-15-18(5-6-19-21(15)14-35-26(19)32)22(31)11-29-7-8-30-12-23(34-13-17(30)10-29)20-4-3-16(9-28)24(27)25(20)33-2/h3-6,17,22-23,31H,7-8,10-14H2,1-2H3.
What are the key properties of 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile?
2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile has a molecular weight of 481.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 123310226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).