(E)-3-(1,3-benzodioxol-5-yl)-1-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one

Formula:C25H26NO4F Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-1-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-1-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
MolecularFormula	C25H26NO4F
Smiles	OC(CCCC1)(CC2)C1C(c(cc1)ccc1F)N2C(/C=C/c(cc1)cc2c1OCO2)=O
InChI	InChI=1S/C25H26FNO4/c26-19-8-6-18(7-9-19)24-20-3-1-2-12-25(20,29)13-14-27(24)23(28)11-5-17-4-10-21-22(15-17)31-16-30-21/h4-11,15,20,24,29H,1-3,12-14,16H2
InChIK	GBNHEOLDMFTOMH-UHFFFAOYSA-N
TotalMolweight	423.482
Molweight	423.482
MonoisotopicMass	423.184587
CLogP	4.6615
CLogS	-5.2
H Acceptors	5
H Donors	1
TotalSurfaceArea	311.5
Relative PSA	0.15952
PolarSurfaceArea	59
Druglikeness	-3.4055
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.48387
Fragments	1
Non HAtoms	31
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	3
Rotatable Bond	3
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	13
Symmetricatoms	2
Amides	1
StereoCon	unknown chirality

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1 - (E)-3-(1,3-benzodioxol-5-yl)-1-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one | 2 - (E)-3-(1,3-benzodioxol-5-yl)-1-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one

Request More Details | (E)-3-(1,3-benzodioxol-5-yl)-1-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one

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