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(E)-3-(1,3-benzodioxol-5-yl)-2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)prop-2-enenitrile

Formula:C25H13N3O4 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)prop-2-enenitrile is a drug-like molecule.
MolName(E)-3-(1,3-benzodioxol-5-yl)-2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)prop-2-enenitrile
MolecularFormulaC25H13N3O4
SmilesN#C/C(/C(n(c1cccc2c11)nc1-c(cccc1)c1C2=O)=O)=C\c(cc1)cc2c1OCO2
InChIInChI=1S/C25H13N3O4/c26-12-15(10-14-8-9-20-21(11-14)32-13-31-20)25(30)28-19-7-3-6-18-22(19)23(27-28)16-4-1-2-5-17(16)24(18)29/h1-11H,13H2
InChIKMFYRWEWWZOMUHC-UHFFFAOYSA-N
TotalMolweight419.395
Molweight419.395
MonoisotopicMass419.090607
CLogP4.4117
CLogS-7.619
H Acceptors7
TotalSurfaceArea304.02
Relative PSA0.25485
PolarSurfaceArea94.21
Druglikeness-0.3924
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.46875
Fragments1
Non HAtoms32
NonCHAtoms7
Electronegative Atoms7
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms21
Sp3Atoms3
Aromatic Nitrogens2
StereoCon

Request More Details | (E)-3-(1,3-benzodioxol-5-yl)-2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)prop-2-enenitrile


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