(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

C17H20FN3O2 — CID 95135254

IUPAC(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
SMILESCN1CC(=O)N2CCN(C/C=C/c3ccc(F)cc3)C[C@H]2C1=O
InChIInChI=1S/C17H20FN3O2/c1-19-12-16(22)21-10-9-20(11-15(21)17(19)23)8-2-3-13-4-6-14(18)7-5-13/h2-7,15H,8-12H2,1H3/b3-2+/t15-/m0/s1
InChIKeyAYKQJMCQMGOBPO-FAAWYNLUSA-N
MW317.36 g/mol
LogP0.82
Rot. Bonds3

About (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

(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 (PubChem CID 95135254) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95135254
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(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
SMILESCN1CC(=O)N2CCN(C/C=C/c3ccc(F)cc3)C[C@H]2C1=O
InChIInChI=1S/C17H20FN3O2/c1-19-12-16(22)21-10-9-20(11-15(21)17(19)23)8-2-3-13-4-6-14(18)7-5-13/h2-7,15H,8-12H2,1H3/b3-2+/t15-/m0/s1
InChIKeyAYKQJMCQMGOBPO-FAAWYNLUSA-N
XLogP0.82
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(E)-hex-2-enyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95124514
(9aS)-2-[2-(4-fluorophenoxy)acetyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 125166210
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
10-ethyl-4-[3-(4-fluorophenyl)prop-2-enyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 91940226
(3S)-1-(4-fluorophenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1040804
N-[[(3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 95188008
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
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperazine
CID 10479663
1-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]piperidine
CID 77081809
1-[(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidin-3-yl]piperidine
CID 99929236
3-(ethoxymethyl)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrrolidine
CID 122158319

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC(=O)N2CCN(C/C=C/c3ccc(F)cc3)C[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is AYKQJMCQMGOBPO-FAAWYNLUSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-19-12-16(22)21-10-9-20(11-15(21)17(19)23)8-2-3-13-4-6-14(18)7-5-13/h2-7,15H,8-12H2,1H3/b3-2+/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 317.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95135254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).