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

C24H27FN2O2 — CID 110612380

IUPAC1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-fluorophenyl)butane-1,4-dione
SMILESCC1(C)CN2CCN(C(=O)CCC(=O)c3ccccc3F)CC2c2ccccc21
InChIInChI=1S/C24H27FN2O2/c1-24(2)16-27-14-13-26(15-21(27)17-7-3-5-9-19(17)24)23(29)12-11-22(28)18-8-4-6-10-20(18)25/h3-10,21H,11-16H2,1-2H3
InChIKeySVWIZWSXHFAMCW-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-(2-fluorophenyl)butane-1,4-dione

1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-fluorophenyl)butane-1,4-dione (PubChem CID 110612380) 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-(2-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-(2-fluorophenyl)butane-1,4-dione
PubChem CID110612380
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-(2-fluorophenyl)butane-1,4-dione
SMILESCC1(C)CN2CCN(C(=O)CCC(=O)c3ccccc3F)CC2c2ccccc21
InChIInChI=1S/C24H27FN2O2/c1-24(2)16-27-14-13-26(15-21(27)17-7-3-5-9-19(17)24)23(29)12-11-22(28)18-8-4-6-10-20(18)25/h3-10,21H,11-16H2,1-2H3
InChIKeySVWIZWSXHFAMCW-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-(2-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)-4-(2-methylphenyl)butane-1,4-dione
CID 110612379
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
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-5-phenylpentane-1,5-dione
CID 110612359
2-(2-fluorobenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424272
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
1-(2-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 110413769
1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione
CID 110632664
2-butanoyl-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110603969
2-[3-(4-fluorophenyl)propanoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424939
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 110293052
1-[3-(2-fluorophenyl)-4-methylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110310464

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-(2-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-(2-fluorophenyl)butane-1,4-dione (CID 110612380) is 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-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-(2-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-(2-fluorophenyl)butane-1,4-dione is CC1(C)CN2CCN(C(=O)CCC(=O)c3ccccc3F)CC2c2ccccc21.
What is the InChIKey of 1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-fluorophenyl)butane-1,4-dione?
The InChIKey is SVWIZWSXHFAMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-24(2)16-27-14-13-26(15-21(27)17-7-3-5-9-19(17)24)23(29)12-11-22(28)18-8-4-6-10-20(18)25/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-(2-fluorophenyl)butane-1,4-dione?
1-(7,7-dimethyl-3,4,6,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-4-(2-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-(2-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 110612380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).