(3E,11bR)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

Formula:C20H17N2O2Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none (3E,11bR)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is a drug-like molecule.

MolName	(3E,11bR)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
MolecularFormula	C20H17N2O2Cl
Smiles	O=C(/C=C1/NC[C@@H](c2c(CC3)cccc2)N3C1=O)c(cc1)ccc1Cl
InChI	InChI=1S/C20H17ClN2O2/c21-15-7-5-14(6-8-15)19(24)11-17-20(25)23-10-9-13-3-1-2-4-16(13)18(23)12-22-17/h1-8,11,18,22H,9-10,12H2/t18-/m1/s1
InChIK	ARESULWAIJQSSD-GOSISDBHSA-N
TotalMolweight	352.82
Molweight	352.82
MonoisotopicMass	352.097855
CLogP	2.9131
CLogS	-3.965
H Acceptors	4
H Donors	1
TotalSurfaceArea	257.19
Relative PSA	0.15977
PolarSurfaceArea	49.41
Druglikeness	5.585
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.6
Fragments	1
Non HAtoms	25
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	1
Rotatable Bond	2
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
Amides	1
StereoCon	this enantiomer

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1 - (3E,11bR)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one | 2 - (3E,11bR)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

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