(9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine

C16H23F2N3O — CID 99972713

IUPAC(9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
SMILESCOc1cc(F)c(CN2CCN3CCN(C)C[C@@H]3C2)c(F)c1
InChIInChI=1S/C16H23F2N3O/c1-19-3-5-21-6-4-20(10-12(21)9-19)11-14-15(17)7-13(22-2)8-16(14)18/h7-8,12H,3-6,9-11H2,1-2H3/t12-/m1/s1
InChIKeyCMEAJDSYRMEESW-GFCCVEGCSA-N
MW311.38 g/mol
LogP1.40
Rot. Bonds3

About (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine

(9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine (PubChem CID 99972713) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine.

Molecular Properties

Compound Name(9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
PubChem CID99972713
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name(9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
SMILESCOc1cc(F)c(CN2CCN3CCN(C)C[C@@H]3C2)c(F)c1
InChIInChI=1S/C16H23F2N3O/c1-19-3-5-21-6-4-20(10-12(21)9-19)11-14-15(17)7-13(22-2)8-16(14)18/h7-8,12H,3-6,9-11H2,1-2H3/t12-/m1/s1
InChIKeyCMEAJDSYRMEESW-GFCCVEGCSA-N
XLogP1.40
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine with MolForge

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Related Compounds

(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135110081
(9aR)-2-[(2-ethylphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 99951289
(9aR)-2-[(5-ethylfuran-2-yl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 99930669
(3-chloro-5-methoxyphenyl)-(8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)methanone
CID 50955951
(9aS)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 95127897
(9aR)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98742869
2-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 77093838
2-fluoro-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 170582043
2-[(4-methoxyphenyl)methyl]-9-methyl-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 155862126
(9aR)-2-(2,2-diphenylethyl)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 124814478
(1S,5R)-7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135116512
3-[4-[[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]phenyl]prop-2-yn-1-ol
CID 95137387

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine?
The IUPAC name of (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine (CID 99972713) is (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine.
What is the SMILES notation for (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine?
The canonical SMILES for (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine is COc1cc(F)c(CN2CCN3CCN(C)C[C@@H]3C2)c(F)c1.
What is the InChIKey of (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine?
The InChIKey is CMEAJDSYRMEESW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23F2N3O/c1-19-3-5-21-6-4-20(10-12(21)9-19)11-14-15(17)7-13(22-2)8-16(14)18/h7-8,12H,3-6,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine?
(9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine has a molecular weight of 311.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[(2,6-difluoro-4-methoxyphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine is sourced from PubChem (CID 99972713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).