1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione

C24H27FN2O2 — CID 110421982

IUPAC1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
SMILESCC1(C)CN2CCN(C(=O)CCC(=O)c3ccc(F)cc3)CC2c2ccccc21
InChIInChI=1S/C24H27FN2O2/c1-24(2)16-27-14-13-26(15-21(27)19-5-3-4-6-20(19)24)23(29)12-11-22(28)17-7-9-18(25)10-8-17/h3-10,21H,11-16H2,1-2H3
InChIKeyZDXZLOUHJOWAIV-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.97
Rot. Bonds4

About 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione

1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione (PubChem CID 110421982) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
PubChem CID110421982
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione
SMILESCC1(C)CN2CCN(C(=O)CCC(=O)c3ccc(F)cc3)CC2c2ccccc21
InChIInChI=1S/C24H27FN2O2/c1-24(2)16-27-14-13-26(15-21(27)19-5-3-4-6-20(19)24)23(29)12-11-22(28)17-7-9-18(25)10-8-17/h3-10,21H,11-16H2,1-2H3
InChIKeyZDXZLOUHJOWAIV-UHFFFAOYSA-N
XLogP3.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione with MolForge

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Related Compounds

1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione
CID 110612359
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 110612380
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 110612379
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 110310462
1-(4-chlorophenyl)-4-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110310485
2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424939
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]butane-1,4-dione
CID 110617335
1-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)butane-1,4-dione
CID 110310053
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 70717810
2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110603969

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione (CID 110421982) is 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione is CC1(C)CN2CCN(C(=O)CCC(=O)c3ccc(F)cc3)CC2c2ccccc21.
What is the InChIKey of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione?
The InChIKey is ZDXZLOUHJOWAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-24(2)16-27-14-13-26(15-21(27)19-5-3-4-6-20(19)24)23(29)12-11-22(28)17-7-9-18(25)10-8-17/h3-10,21H,11-16H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione?
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione has a molecular weight of 394.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 110421982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).