4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile

C26H26FN3O5 — CID 76901465

IUPAC4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(CC(=O)N2CCN3C[C@@H](c4ccc5c(c4)CCOC5=O)OC[C@@H]3C2)c(F)cc1C#N
InChIInChI=1S/C26H26FN3O5/c1-33-23-10-18(22(27)9-19(23)12-28)11-25(31)30-6-5-29-14-24(35-15-20(29)13-30)17-2-3-21-16(8-17)4-7-34-26(21)32/h2-3,8-10,20,24H,4-7,11,13-15H2,1H3/t20-,24-/m0/s1
InChIKeyHIOVSMFXFHKWRU-RDPSFJRHSA-N
MW479.51 g/mol
LogP2.25
Rot. Bonds4

About 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile

4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile (PubChem CID 76901465) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile
PubChem CID76901465
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(CC(=O)N2CCN3C[C@@H](c4ccc5c(c4)CCOC5=O)OC[C@@H]3C2)c(F)cc1C#N
InChIInChI=1S/C26H26FN3O5/c1-33-23-10-18(22(27)9-19(23)12-28)11-25(31)30-6-5-29-14-24(35-15-20(29)13-30)17-2-3-21-16(8-17)4-7-34-26(21)32/h2-3,8-10,20,24H,4-7,11,13-15H2,1H3/t20-,24-/m0/s1
InChIKeyHIOVSMFXFHKWRU-RDPSFJRHSA-N
XLogP2.25
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile with MolForge

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Related Compounds

4-[2-[(3R,9aR)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile
CID 90241824
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
tert-butyl (3R,9aS)-3-(4-cyano-3-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273535
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
tert-butyl (3S,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273615
tert-butyl (3R,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273614
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-[(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-[(3R,9aS)-8-(2-chloro-3-methoxybenzoyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-3-yl]-3-chloro-2-fluorobenzonitrile
CID 155484679
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-[(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
[(3R,9aS)-3-(3-chloro-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155484750

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile (CID 76901465) is 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile is COc1cc(CC(=O)N2CCN3C[C@@H](c4ccc5c(c4)CCOC5=O)OC[C@@H]3C2)c(F)cc1C#N.
What is the InChIKey of 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile?
The InChIKey is HIOVSMFXFHKWRU-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-33-23-10-18(22(27)9-19(23)12-28)11-25(31)30-6-5-29-14-24(35-15-20(29)13-30)17-2-3-21-16(8-17)4-7-34-26(21)32/h2-3,8-10,20,24H,4-7,11,13-15H2,1H3/t20-,24-/m0/s1.
What are the key properties of 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile?
4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile has a molecular weight of 479.51 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R,9aS)-3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-oxoethyl]-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 76901465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).