Chemical : (1H-Indazol-3-yl)(2-{[(isoquinolin-6-yl)methyl]amino}phenyl)methanone
Casrn : 821767-49-1 |
MolName : (1H-Indazol-3-yl)(2-{[(isoquinolin-6-yl)methyl]amino}phenyl)methanone |
MolecularFormula : C24H18N4O |
Smiles : O=C(c1n[nH]c2c1cccc2)c(cccc1)c1NCc1cc2ccncc2cc1 |
InChI : InChI=1S/C24H18N4O/c29-24(23-19-5-1-4-8-22(19)27-28-23)20-6-2-3-7-21(20)26-14-16-9-10-18-15-25-12-11-17(18)13-16/h1-13,15,26H,14H2,(H,27,28) |
InChIK : UAVAQFBWBVCGMG-UHFFFAOYSA-N |
CanonicalSyTyLFy : cbde5817b026715f |
TotalMolweight : 378.434 |
Molweight : 378.434 |
MonoisotopicMass : 378.148061 |
CLogP : 3.3127 |
CLogS : -6.008 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 292.04 |
Relative PSA : 0.20692 |
PolarSurfaceArea : 70.67 |
Druglikeness : 2.8755 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55172 |
Molecula Flexibility : 0.46698 |
Molecular Complexity : 0.83807 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 5 |
Aromatic Atoms : 25 |
Sp3Atoms : 1 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
2 Click to Load Molecule - (1H-Indazol-3-yl)(2-{[(isoquinolin-6-yl)methyl]amino}phenyl)methanone
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