2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C20H21FN2O3S — CID 110311334

IUPAC2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)CCc2ccccc2F)CC2c3ccccc3CCN12
InChIInChI=1S/C20H21FN2O3S/c21-18-8-4-2-6-16(18)10-12-27(25,26)22-13-19-17-7-3-1-5-15(17)9-11-23(19)20(24)14-22/h1-8,19H,9-14H2
InChIKeyHMVONYHAUFDTJY-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.14
Rot. Bonds4

About 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110311334) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID110311334
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C1CN(S(=O)(=O)CCc2ccccc2F)CC2c3ccccc3CCN12
InChIInChI=1S/C20H21FN2O3S/c21-18-8-4-2-6-16(18)10-12-27(25,26)22-13-19-17-7-3-1-5-15(17)9-11-23(19)20(24)14-22/h1-8,19H,9-14H2
InChIKeyHMVONYHAUFDTJY-UHFFFAOYSA-N
XLogP2.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 110311334) is 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C1CN(S(=O)(=O)CCc2ccccc2F)CC2c3ccccc3CCN12.
What is the InChIKey of 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is HMVONYHAUFDTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c21-18-8-4-2-6-16(18)10-12-27(25,26)22-13-19-17-7-3-1-5-15(17)9-11-23(19)20(24)14-22/h1-8,19H,9-14H2.
What are the key properties of 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 388.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)ethylsulfonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110311334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).