(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C21H18F4N2O2 — CID 92761612

IUPAC(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESC[C@@H]1CN2C(=O)CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)C[C@H]2c2ccccc21
InChIInChI=1S/C21H18F4N2O2/c1-12-9-27-18(15-5-3-2-4-14(12)15)10-26(11-19(27)28)20(29)13-6-7-17(22)16(8-13)21(23,24)25/h2-8,12,18H,9-11H2,1H3/t12-,18+/m1/s1
InChIKeyWETHWXFLZQHERF-XIKOKIGWSA-N
MW406.38 g/mol
LogP3.99
Rot. Bonds1

About (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 92761612) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID92761612
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESC[C@@H]1CN2C(=O)CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)C[C@H]2c2ccccc21
InChIInChI=1S/C21H18F4N2O2/c1-12-9-27-18(15-5-3-2-4-14(12)15)10-26(11-19(27)28)20(29)13-6-7-17(22)16(8-13)21(23,24)25/h2-8,12,18H,9-11H2,1H3/t12-,18+/m1/s1
InChIKeyWETHWXFLZQHERF-XIKOKIGWSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 92761612) is (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is C[C@@H]1CN2C(=O)CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)C[C@H]2c2ccccc21.
What is the InChIKey of (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is WETHWXFLZQHERF-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c1-12-9-27-18(15-5-3-2-4-14(12)15)10-26(11-19(27)28)20(29)13-6-7-17(22)16(8-13)21(23,24)25/h2-8,12,18H,9-11H2,1H3/t12-,18+/m1/s1.
What are the key properties of (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 406.38 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 92761612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).