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1-methoxypropan-2-yl 6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxylate

Formula:C22H17N4O4I Mutagenic:high Tumorigenic:none Reproductive Effective:none 1-methoxypropan-2-yl 6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxylate is not a drug-like molecule.
MolName1-methoxypropan-2-yl 6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxylate
MolecularFormulaC22H17N4O4I
SmilesCC(COC)OC(c(c1nc2ccccc2nc11)c(N2)n1-c(ccc(I)c1)c1C2=O)=O
InChIInChI=1S/C22H17IN4O4/c1-11(10-30-2)31-22(29)17-18-20(25-15-6-4-3-5-14(15)24-18)27-16-8-7-12(23)9-13(16)21(28)26-19(17)27/h3-9,11H,10H2,1-2H3,(H,26,28)/t11-/m0/s1
InChIKPHYALAIBTDBNQD-NSHDSACASA-N
TotalMolweight528.301
Molweight528.301
MonoisotopicMass528.029454
CLogP3.0931
CLogS-8.383
H Acceptors8
H Donors1
TotalSurfaceArea319.46
Relative PSA0.2703
PolarSurfaceArea95.34
Druglikeness1.3385
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.45161
Fragments1
Non HAtoms31
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond5
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms19
Sp3Atoms6
Amides1
Aromatic Nitrogens3
StereoConracemate

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