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(E)-3-[4-(difluoromethoxy)phenyl]-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:C25H13N3O3F2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-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
MolecularFormulaC25H13N3O3F2
SmilesN#C/C(/C(n(c1c2c3ccc1)nc2-c(cccc1)c1C3=O)=O)=C\c(cc1)ccc1OC(F)F
InChIInChI=1S/C25H13F2N3O3/c26-25(27)33-16-10-8-14(9-11-16)12-15(13-28)24(32)30-20-7-3-6-19-21(20)22(29-30)17-4-1-2-5-18(17)23(19)31/h1-12,25H
InChIKALKYMHUMCBFXIM-UHFFFAOYSA-N
TotalMolweight441.392
Molweight441.392
MonoisotopicMass441.092498
CLogP4.4697
CLogS-7.53
H Acceptors6
TotalSurfaceArea318.96
Relative PSA0.21156
PolarSurfaceArea84.98
Druglikeness-3.1443
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functionstwice activated DB
Shape Index0.51515
Fragments1
Non HAtoms33
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond5
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms21
Sp3Atoms2
Symmetricatoms3
Aromatic Nitrogens2
StereoCon

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