4QA
Summary
| Name: | 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
| Formula: | C29 H37 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 492.628 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
| OpenEye OEToolkits | 1.9.2 | 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C24(CCN(Cc1cc(ccc1)OC(C)C)CC2)C(NC3CCCCC3)=NC(N4c5cccc(c5)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H37FN4O2/c1-21(2)36-26-13-6-8-22(18-26)20-33-16-14-29(15-17-33)27(31-24-10-4-3-5-11-24)32-28(35)34(29)25-12-7-9-23(30)19-25/h6-9,12-13,18-19,21,24H,3-5,10-11,14-17,20H2,1-2H3,(H,31,32,35) |
| InChIKey | InChI | 1.03 | KZMSAJWZLCSCQP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1 |
| SMILES | CACTVS | 3.385 | CC(C)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5 |
