Chemical : (2,4-Dimethyl-3H-1,5-benzodiazepin-7-yl)(phenyl)methanone
Casrn : 916480-78-9 |
MolName : (2,4-Dimethyl-3H-1,5-benzodiazepin-7-yl)(phenyl)methanone |
MolecularFormula : C18H16N2O |
Smiles : CC1=Nc(ccc(C(c2ccccc2)=O)c2)c2N=C(C)C1 |
InChI : InChI=1S/C18H16N2O/c1-12-10-13(2)20-17-11-15(8-9-16(17)19-12)18(21)14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3 |
InChIK : LHMBBICBDPWDMJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 75fb4f6c4cb71333 |
TotalMolweight : 276.338 |
Molweight : 276.338 |
MonoisotopicMass : 276.126263 |
CLogP : 2.9904 |
CLogS : -4.548 |
H Acceptors : 3 |
TotalSurfaceArea : 221.49 |
Relative PSA : 0.16281 |
PolarSurfaceArea : 41.79 |
Druglikeness : -0.14757 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.39924 |
Molecular Complexity : 0.77245 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |