Chemical : (2,4-Diphenylpyrido[1,2-a][1,3]diazepin-5-yl)(phenyl)methanone
Casrn : 89374-11-8 |
MolName : (2,4-Diphenylpyrido[1,2-a][1,3]diazepin-5-yl)(phenyl)methanone |
MolecularFormula : C28H20N2O |
Smiles : O=C(c1ccccc1)C(N(C=CC=C1)C1=NC(c1ccccc1)=C1)=C1c1ccccc1 |
InChI : InChI=1S/C28H20N2O/c31-28(23-16-8-3-9-17-23)27-24(21-12-4-1-5-13-21)20-25(22-14-6-2-7-15-22)29-26-18-10-11-19-30(26)27/h1-20H |
InChIK : KPVTVJXZAQOKSM-UHFFFAOYSA-N |
CanonicalSyTyLFy : d11e5ca8ec01904b |
TotalMolweight : 400.48 |
Molweight : 400.48 |
MonoisotopicMass : 400.157563 |
CLogP : 4.4596 |
CLogS : -5.546 |
H Acceptors : 3 |
TotalSurfaceArea : 317.43 |
Relative PSA : 0.088523 |
PolarSurfaceArea : 32.67 |
Druglikeness : 2.3885 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41935 |
Molecula Flexibility : 0.36429 |
Molecular Complexity : 0.90702 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Symmetricatoms : 6 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |