4QF
Summary
| Name: | (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
| Formula: | C27 H33 F N4 O |
| Formal charge: | 0 |
| Formula weight: | 448.576 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
| OpenEye OEToolkits | 1.9.2 | (5R,7S)-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-8-(phenylmethyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CN(C(C)CC13C(NC2CCCCC2)=NC(N3c4cccc(c4)F)=O)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C27H33FN4O/c1-20-18-27(15-16-31(20)19-21-9-4-2-5-10-21)25(29-23-12-6-3-7-13-23)30-26(33)32(27)24-14-8-11-22(28)17-24/h2,4-5,8-11,14,17,20,23H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,30,33)/t20-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | YNODVOARUZZRMG-CCLHPLFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@]2(CCN1Cc3ccccc3)N(C(=O)N=C2NC4CCCCC4)c5cccc(F)c5 |
| SMILES | CACTVS | 3.385 | C[CH]1C[C]2(CCN1Cc3ccccc3)N(C(=O)N=C2NC4CCCCC4)c5cccc(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1C[C@]2(CCN1Cc3ccccc3)C(=NC(=O)N2c4cccc(c4)F)NC5CCCCC5 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC2(CCN1Cc3ccccc3)C(=NC(=O)N2c4cccc(c4)F)NC5CCCCC5 |
