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C20H17N2O2Cl | Cheminformatics
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(3E,11bR)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

Molecular 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

Click to Load Molecule:
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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