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

C25H26FN3O3 — CID 130439225

IUPAC4-[(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
SMILESCc1c(CCN2CCN3CC(c4ccc(C#N)c(F)c4)OC[C@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C25H26FN3O3/c1-16-17(4-5-21-22(16)15-32-25(21)30)6-7-28-8-9-29-13-24(31-14-20(29)12-28)18-2-3-19(11-27)23(26)10-18/h2-5,10,20,24H,6-9,12-15H2,1H3/t20-,24?/m1/s1
InChIKeyBKXQJNYYBWLZPO-CGHJUBPDSA-N
MW435.50 g/mol
LogP2.98
Rot. Bonds4

About 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

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 (PubChem CID 130439225) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID130439225
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name4-[(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
SMILESCc1c(CCN2CCN3CC(c4ccc(C#N)c(F)c4)OC[C@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C25H26FN3O3/c1-16-17(4-5-21-22(16)15-32-25(21)30)6-7-28-8-9-29-13-24(31-14-20(29)12-28)18-2-3-19(11-27)23(26)10-18/h2-5,10,20,24H,6-9,12-15H2,1H3/t20-,24?/m1/s1
InChIKeyBKXQJNYYBWLZPO-CGHJUBPDSA-N
XLogP2.98
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

5-[(3R,9aS)-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 90350573
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
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
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-fluoro-3-methoxybenzonitrile;hydrochloride
CID 162339354
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
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
5-[(3R,9aS)-8-[2-(4-bromo-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]-4-methyl-3H-2-benzofuran-1-one
CID 90350476
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]-1-hydroxyethyl]-5-fluoro-2-methoxybenzonitrile;hydrochloride
CID 162317920
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CCN2CCN3CC(c4ccc(C#N)c(F)c4)OC[C@H]3C2)ccc2c1COC2=O.
What is the InChIKey of 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?
The InChIKey is BKXQJNYYBWLZPO-CGHJUBPDSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16-17(4-5-21-22(16)15-32-25(21)30)6-7-28-8-9-29-13-24(31-14-20(29)12-28)18-2-3-19(11-27)23(26)10-18/h2-5,10,20,24H,6-9,12-15H2,1H3/t20-,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 435.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130439225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).