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N-[(E)-(4-chlorophenyl)methylideneamino]-1'-(4-nitrophenyl)spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxamide

Formula:C24H24N5O6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none N-[(E)-(4-chlorophenyl)methylideneamino]-1'-(4-nitrophenyl)spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxamide is not a drug-like molecule.
MolNameN-[(E)-(4-chlorophenyl)methylideneamino]-1'-(4-nitrophenyl)spiro[3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole-6,4'-piperidine]-3-carboxamide
MolecularFormulaC24H24N5O6Cl
Smiles[O-][N+](c(cc1)ccc1N(CC1)CCC1(OCC12)OCC2ON=C1C(N/N=C/c(cc1)ccc1Cl)=O)=O
InChIInChI=1S/C24H24ClN5O6/c25-17-3-1-16(2-4-17)13-26-27-23(31)22-20-14-34-24(35-15-21(20)36-28-22)9-11-29(12-10-24)18-5-7-19(8-6-18)30(32)33/h1-8,13,20-21H,9-12,14-15H2,(H,27,31)
InChIKUSHWITWEJNKPFU-UHFFFAOYSA-N
TotalMolweight513.937
Molweight513.937
MonoisotopicMass513.141512
CLogP3.1145
CLogS-6.012
H Acceptors11
H Donors1
TotalSurfaceArea366.82
Relative PSA0.30394
PolarSurfaceArea130.57
Druglikeness4.1189
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.63889
Fragments1
Non HAtoms36
NonCHAtoms12
Electronegative Atoms12
StereoCenters2
Rotatable Bond5
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms13
Symmetricatoms6
Amines1
Aromatic Amines1
AcidicOxygens1
StereoConunknown chirality

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