3-benzyl-2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
Formula:C30H27N4OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-benzyl-2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one is not a drug-like molecule.
| MolName | 3-benzyl-2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one |
| MolecularFormula | C30H27N4OBr |
| Smiles | O=C1N(Cc2ccccc2)C(N/N=C\c(cc2)ccc2Br)=NC2=C1C1(CCCC1)Cc1c2cccc1 |
| InChI | InChI=1S/C30H27BrN4O/c31-24-14-12-21(13-15-24)19-32-34-29-33-27-25-11-5-4-10-23(25)18-30(16-6-7-17-30)26(27)28(36)35(29)20-22-8-2-1-3-9-22/h1-5,8-15,19H,6-7,16-18,20H2,(H,33,34) |
| InChIK | BWPUQQDAUPVCEU-UHFFFAOYSA-N |
| TotalMolweight | 539.475 |
| Molweight | 539.475 |
| MonoisotopicMass | 538.136822 |
| CLogP | 6.8036 |
| CLogS | -7.695 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 374.04 |
| Relative PSA | 0.13654 |
| PolarSurfaceArea | 57.06 |
| Druglikeness | 2.2684 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-benzyl-2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one | 2 - 3-benzyl-2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
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