4QD
Summary
| Name: | 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
| Formula: | C29 H38 F N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 507.643 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
| OpenEye OEToolkits | 1.9.2 | 8-[[3-[(2S)-1-azanylpropan-2-yl]oxyphenyl]methyl]-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C23(CCN(Cc1cc(ccc1)OC(C)CN)CC2)N(C(N=C3NC4CCCCC4)=O)c5cccc(c5)F |
| InChI | InChI | 1.03 | InChI=1S/C29H38FN5O2/c1-21(19-31)37-26-12-5-7-22(17-26)20-34-15-13-29(14-16-34)27(32-24-9-3-2-4-10-24)33-28(36)35(29)25-11-6-8-23(30)18-25/h5-8,11-12,17-18,21,24H,2-4,9-10,13-16,19-20,31H2,1H3,(H,32,33,36)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | GJCCGBZILLQLCV-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1 |
| SMILES | CACTVS | 3.385 | C[CH](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](CN)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(CN)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5 |
