2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C16H19ClFN3O3 — CID 50971080

IUPAC2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccc(F)c(CN2CCN3C(=O)CN(C)C(=O)C3C2)c1Cl
InChIInChI=1S/C16H19ClFN3O3/c1-19-9-14(22)21-6-5-20(8-12(21)16(19)23)7-10-11(18)3-4-13(24-2)15(10)17/h3-4,12H,5-9H2,1-2H3
InChIKeyXWDURFZRFGCIRY-UHFFFAOYSA-N
MW355.80 g/mol
LogP0.97
Rot. Bonds3

About 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 50971080) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID50971080
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC Name2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccc(F)c(CN2CCN3C(=O)CN(C)C(=O)C3C2)c1Cl
InChIInChI=1S/C16H19ClFN3O3/c1-19-9-14(22)21-6-5-20(8-12(21)16(19)23)7-10-11(18)3-4-13(24-2)15(10)17/h3-4,12H,5-9H2,1-2H3
InChIKeyXWDURFZRFGCIRY-UHFFFAOYSA-N
XLogP0.97
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(9aR)-2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95140203
2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 74242811
(9aR)-2-[[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95130582
(9aS)-2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95135254
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 50973037
(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95225232
(9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858855
(9aR)-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854909
(9aR)-2-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95208965
8-methyl-2-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 91838845
(9aR)-2-[(E)-hex-2-enyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95124514
(7S,9aR)-7-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853006

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 50971080) is 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is COc1ccc(F)c(CN2CCN3C(=O)CN(C)C(=O)C3C2)c1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is XWDURFZRFGCIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O3/c1-19-9-14(22)21-6-5-20(8-12(21)16(19)23)7-10-11(18)3-4-13(24-2)15(10)17/h3-4,12H,5-9H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 355.80 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 50971080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).