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N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-2-bromoacetamide

Formula:C22H25N2O4Br Mutagenic:low Tumorigenic:high Reproductive Effective:high N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-2-bromoacetamide is a drug-like molecule.
MolNameN-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-2-bromoacetamide
MolecularFormulaC22H25N2O4Br
SmilesOc(ccc(C[C@H]1N(CC2CC2)CC2)c3[C@]22[C@]1(CC1)NC(CBr)=O)c3O[C@H]2C1=O
InChIInChI=1S/C22H25BrN2O4/c23-10-17(28)24-22-6-5-15(27)20-21(22)7-8-25(11-12-1-2-12)16(22)9-13-3-4-14(26)19(29-20)18(13)21/h3-4,12,16,20,26H,1-2,5-11H2,(H,24,28)/t16-,20+,21+,22-/m1/s1
InChIKDXCGQSMGPIFTCQ-YPVJZLTNSA-N
TotalMolweight461.355
Molweight461.355
MonoisotopicMass460.099769
CLogP1.9475
CLogS-4.009
H Acceptors6
H Donors2
TotalSurfaceArea280.16
Relative PSA0.22912
PolarSurfaceArea78.87
Druglikeness-2.2277
Mutageniclow
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionsprim. alkyl-bromide/iodide
Shape Index0.37931
Fragments1
Non HAtoms29
NonCHAtoms7
Electronegative Atoms7
StereoCenters4
Rotatable Bond4
Rings Closures6
Small Rings6
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms17
Symmetricatoms1
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
StereoConthis enantiomer

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